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/JA1_2-b21bd1c7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_2-b21bd1c7/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((....(((....((((......))))..)))...)))))))))))._ nucl1: 26, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 25, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 24, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 23, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 10, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 9, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_2-b21bd1c7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_2-b21bd1c7/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((....(((....((((......))))..)))...)))))))))))._ nucl1: 26, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 25, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 24, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 23, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 10, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 9, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_2-b21bd1c7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_2-b21bd1c7/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((....(((....((((......))))..)))...)))))))))))._ nucl1: 26, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 25, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 24, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 23, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 10, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 9, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_2-b21bd1c7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_2-b21bd1c7/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((....(((....((((......))))..)))...)))))))))))._ nucl1: 26, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 25, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 24, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 23, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 10, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 9, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_2-b21bd1c7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_2-b21bd1c7/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((....(((....((((......))))..)))...)))))))))))._ nucl1: 26, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 25, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 24, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 23, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 10, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 9, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_2-b21bd1c7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_2-b21bd1c7/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((....(((....((((......))))..)))...)))))))))))._ nucl1: 26, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 25, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 24, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 23, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 10, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 9, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_2-b21bd1c7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_2-b21bd1c7/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((....(((....((((......))))..)))...)))))))))))._ nucl1: 26, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 25, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 24, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 23, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 10, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 9, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_2-b21bd1c7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_2-b21bd1c7/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((....(((....((((......))))..)))...)))))))))))._ nucl1: 26, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 25, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 24, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 23, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 10, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 9, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_2-b21bd1c7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_2-b21bd1c7/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((....(((....((((......))))..)))...)))))))))))._ nucl1: 26, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 25, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 24, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 23, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 10, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 9, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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/JA1_2-b21bd1c7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_2-b21bd1c7/inputs/seq.fa: 1 curr_seq: _GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCGUAUCAAGCAUCAUGUUUCAGGUCAUCACAGACCCUACAAAAGCUUGAUACGCC 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 57 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: 290 n_atoms_counter: 290 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.(((((((((((....(((....((((......))))..)))...)))))))))))._ nucl1: 26, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 25, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 24, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 23, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 18, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 17, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 16, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 11, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 10, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 9, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 8, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 7, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 6, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 5, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 4, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 3, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 2, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 1, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 55 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 57.000000 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: 643.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 643.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 872.111 (S_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: 643.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 643.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 872.111 (S_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: 643.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 643.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 872.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 643.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 643.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 872.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 643.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 643.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 872.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 643.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 643.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 872.111 (S_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: 643.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 643.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 872.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 643.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 643.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 872.111 (S_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: 643.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 643.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 872.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 643.754857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 643.754857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356002 (E_RNA) where: Base-Base interactions energy: -6.180 where: short stacking energy: -6.180 Base-Backbone interact. energy: -0.000 local terms energy: -222.175786 where: bonds (distance) C4'-P energy: -55.380 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -25.182 Dist. restrs. and SS energy: 872.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -500.538391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.538391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.369262 (E_RNA) where: Base-Base interactions energy: -342.410 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.609 local terms energy: -162.350642 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -531.993652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.993652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.711291 (E_RNA) where: Base-Base interactions energy: -359.193 where: short stacking energy: -151.210 Base-Backbone interact. energy: 0.075 local terms energy: -176.593427 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -418.349590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.349590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.675025 (E_RNA) where: Base-Base interactions energy: -269.485 where: short stacking energy: -96.629 Base-Backbone interact. energy: 0.099 local terms energy: -155.288480 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -488.218394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.218394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.741881 (E_RNA) where: Base-Base interactions energy: -332.502 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.664 local terms energy: -161.575594 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -370.292804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.292804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.778586 (E_RNA) where: Base-Base interactions energy: -250.448 where: short stacking energy: -106.042 Base-Backbone interact. energy: -1.061 local terms energy: -130.269801 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -37.290 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -21.273 Dist. restrs. and SS energy: 11.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -426.404336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.404336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.095594 (E_RNA) where: Base-Base interactions energy: -279.151 where: short stacking energy: -94.977 Base-Backbone interact. energy: -0.175 local terms energy: -148.769745 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -464.137395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.137395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.830823 (E_RNA) where: Base-Base interactions energy: -317.826 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.756 local terms energy: -158.249058 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 12.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -422.181013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.181013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.239526 (E_RNA) where: Base-Base interactions energy: -290.290 where: short stacking energy: -107.958 Base-Backbone interact. energy: -1.908 local terms energy: -138.041732 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 8.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -342.151044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.151044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.516855 (E_RNA) where: Base-Base interactions energy: -225.310 where: short stacking energy: -99.139 Base-Backbone interact. energy: -0.657 local terms energy: -124.549798 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 8.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -278.253471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.253471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.727566 (E_RNA) where: Base-Base interactions energy: -177.258 where: short stacking energy: -66.236 Base-Backbone interact. energy: -0.353 local terms energy: -112.117184 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 11.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -525.644768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.644768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.397617 (E_RNA) where: Base-Base interactions energy: -377.476 where: short stacking energy: -147.488 Base-Backbone interact. energy: -0.618 local terms energy: -152.303521 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -540.044963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597072 (E_RNA) where: Base-Base interactions energy: -367.588 where: short stacking energy: -158.070 Base-Backbone interact. energy: 0.789 local terms energy: -174.798022 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -419.865927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.865927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.226863 (E_RNA) where: Base-Base interactions energy: -282.330 where: short stacking energy: -108.340 Base-Backbone interact. energy: -1.736 local terms energy: -148.160782 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -21.981 Dist. restrs. and SS energy: 12.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -538.626938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.626938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.486887 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -144.544 Base-Backbone interact. energy: 0.435 local terms energy: -176.486865 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -39.585 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -412.460433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.460433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.859832 (E_RNA) where: Base-Base interactions energy: -292.065 where: short stacking energy: -103.124 Base-Backbone interact. energy: -1.047 local terms energy: -126.747594 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -519.696616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.696616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.599581 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -157.474 Base-Backbone interact. energy: 1.833 local terms energy: -148.972700 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -479.494614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.494614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.249961 (E_RNA) where: Base-Base interactions energy: -346.875 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.951 local terms energy: -133.424423 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -453.457614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.457614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.830423 (E_RNA) where: Base-Base interactions energy: -312.323 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.302 local terms energy: -147.205167 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -472.580267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.580267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.199170 (E_RNA) where: Base-Base interactions energy: -327.617 where: short stacking energy: -133.843 Base-Backbone interact. energy: -1.196 local terms energy: -147.386183 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -459.793300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.793300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.703553 (E_RNA) where: Base-Base interactions energy: -326.703 where: short stacking energy: -107.772 Base-Backbone interact. energy: 0.061 local terms energy: -134.061547 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -603.859712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.524427 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -179.220 Base-Backbone interact. energy: -1.569 local terms energy: -188.760724 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -512.132068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.332185 (E_RNA) where: Base-Base interactions energy: -353.161 where: short stacking energy: -139.141 Base-Backbone interact. energy: -0.649 local terms energy: -164.521673 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 6.200 (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: 4 Temperature: 1.000000 Total energy: -551.374506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.374506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934687 (E_RNA) where: Base-Base interactions energy: -381.252 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.309 local terms energy: -173.373238 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -34.520 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -422.667091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.667091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.923298 (E_RNA) where: Base-Base interactions energy: -276.303 where: short stacking energy: -102.498 Base-Backbone interact. energy: 1.041 local terms energy: -152.661364 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -509.136663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.136663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.810496 (E_RNA) where: Base-Base interactions energy: -355.895 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.231 local terms energy: -160.684079 where: bonds (distance) C4'-P energy: -37.512 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 7.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -455.345214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.345214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.256037 (E_RNA) where: Base-Base interactions energy: -305.336 where: short stacking energy: -121.539 Base-Backbone interact. energy: -0.408 local terms energy: -155.512097 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -533.314591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.314591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.663788 (E_RNA) where: Base-Base interactions energy: -379.476 where: short stacking energy: -149.874 Base-Backbone interact. energy: 0.756 local terms energy: -155.943639 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -494.710964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.710964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.714535 (E_RNA) where: Base-Base interactions energy: -342.763 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.278 local terms energy: -156.674184 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -39.752 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -490.572778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.572778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167314 (E_RNA) where: Base-Base interactions energy: -347.809 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.252 local terms energy: -148.106444 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 5.595 (S_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: 4 Temperature: 1.350000 Total energy: -480.461154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.461154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.849053 (E_RNA) where: Base-Base interactions energy: -326.432 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.087 local terms energy: -155.330004 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -618.715345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.715345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.759629 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.492 local terms energy: -193.732690 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -576.177080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.177080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.601307 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -139.040 Base-Backbone interact. energy: -1.379 local terms energy: -180.172196 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -502.409906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.409906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.832938 (E_RNA) where: Base-Base interactions energy: -343.244 where: short stacking energy: -146.980 Base-Backbone interact. energy: -1.472 local terms energy: -161.116849 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -532.174384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.174384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.792519 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -155.433 Base-Backbone interact. energy: 0.025 local terms energy: -164.843906 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -401.862153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.862153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.727702 (E_RNA) where: Base-Base interactions energy: -274.210 where: short stacking energy: -116.428 Base-Backbone interact. energy: -0.173 local terms energy: -135.344348 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -533.996284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.996284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.857652 (E_RNA) where: Base-Base interactions energy: -379.618 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.343 local terms energy: -155.896721 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -439.011633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.011633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.886973 (E_RNA) where: Base-Base interactions energy: -308.473 where: short stacking energy: -118.723 Base-Backbone interact. energy: -0.169 local terms energy: -132.245382 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -31.752 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -519.111856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.111856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.760392 (E_RNA) where: Base-Base interactions energy: -377.038 where: short stacking energy: -135.592 Base-Backbone interact. energy: 0.645 local terms energy: -147.367688 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -465.376330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.376330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.007366 (E_RNA) where: Base-Base interactions energy: -319.458 where: short stacking energy: -131.818 Base-Backbone interact. energy: 0.046 local terms energy: -151.595444 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -36.530 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -539.184421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.184421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.229485 (E_RNA) where: Base-Base interactions energy: -400.517 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.637 local terms energy: -139.075119 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -632.840937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.840937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.309147 (E_RNA) where: Base-Base interactions energy: -441.409 where: short stacking energy: -175.155 Base-Backbone interact. energy: -0.457 local terms energy: -193.443559 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -579.838047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.838047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.961296 (E_RNA) where: Base-Base interactions energy: -414.198 where: short stacking energy: -164.705 Base-Backbone interact. energy: -1.046 local terms energy: -167.717109 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -565.594521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.518081 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.113 local terms energy: -174.465006 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -515.078428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.078428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.854610 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.225 local terms energy: -142.876574 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -565.205879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.205879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.496695 (E_RNA) where: Base-Base interactions energy: -409.559 where: short stacking energy: -167.525 Base-Backbone interact. energy: 0.024 local terms energy: -159.961276 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -445.232399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.232399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.721242 (E_RNA) where: Base-Base interactions energy: -306.895 where: short stacking energy: -128.942 Base-Backbone interact. energy: 1.324 local terms energy: -146.150646 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -487.156424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.156424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.249117 (E_RNA) where: Base-Base interactions energy: -350.741 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.566 local terms energy: -144.941807 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -28.589 Dist. restrs. and SS energy: 9.093 (S_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: 6 Temperature: 1.250000 Total energy: -546.811946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.786363 (E_RNA) where: Base-Base interactions energy: -399.713 where: short stacking energy: -154.451 Base-Backbone interact. energy: -0.520 local terms energy: -148.553508 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -563.244450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.604648 (E_RNA) where: Base-Base interactions energy: -390.720 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.255 local terms energy: -173.630158 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -411.323669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.323669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.278621 (E_RNA) where: Base-Base interactions energy: -272.779 where: short stacking energy: -110.026 Base-Backbone interact. energy: 1.373 local terms energy: -147.873027 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -631.330576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.330576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.688978 (E_RNA) where: Base-Base interactions energy: -440.657 where: short stacking energy: -175.249 Base-Backbone interact. energy: -0.281 local terms energy: -192.750247 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -583.587840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.587840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.232788 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -158.177 Base-Backbone interact. energy: -1.315 local terms energy: -166.578244 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 6.645 (S_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: 7 Temperature: 1.000000 Total energy: -580.178757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.178757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384057 (E_RNA) where: Base-Base interactions energy: -413.759 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.183 local terms energy: -173.441234 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 7.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -573.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.428547 (E_RNA) where: Base-Base interactions energy: -407.505 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.568 local terms energy: -166.356381 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -518.479429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.479429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.918923 (E_RNA) where: Base-Base interactions energy: -372.711 where: short stacking energy: -151.155 Base-Backbone interact. energy: -1.148 local terms energy: -147.059249 where: bonds (distance) C4'-P energy: -32.837 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -504.370710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.370710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.858026 (E_RNA) where: Base-Base interactions energy: -353.163 where: short stacking energy: -132.283 Base-Backbone interact. energy: -0.787 local terms energy: -154.907749 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -30.393 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -504.978018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.978018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.676845 (E_RNA) where: Base-Base interactions energy: -359.745 where: short stacking energy: -132.603 Base-Backbone interact. energy: -1.100 local terms energy: -145.831826 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -576.285551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.285551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.397216 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.140 local terms energy: -157.756940 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -538.597998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.597998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.942964 (E_RNA) where: Base-Base interactions energy: -380.913 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.979 local terms energy: -157.051106 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -459.386793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.386793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.787341 (E_RNA) where: Base-Base interactions energy: -314.826 where: short stacking energy: -134.214 Base-Backbone interact. energy: -1.332 local terms energy: -153.629146 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 10.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -648.575055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.575055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.596804 (E_RNA) where: Base-Base interactions energy: -472.823 where: short stacking energy: -194.865 Base-Backbone interact. energy: -0.357 local terms energy: -178.417382 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -592.876510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.876510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.813078 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.588 local terms energy: -172.514236 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -583.901228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.901228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.584242 (E_RNA) where: Base-Base interactions energy: -410.853 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.699 local terms energy: -174.032335 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -605.360168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.360168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.318944 (E_RNA) where: Base-Base interactions energy: -440.442 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.634 local terms energy: -165.242526 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -36.760 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -563.514300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.514300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.768351 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.170 local terms energy: -162.433993 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. 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: -507.027558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.027558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.906107 (E_RNA) where: Base-Base interactions energy: -345.302 where: short stacking energy: -132.432 Base-Backbone interact. energy: -0.014 local terms energy: -172.589576 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 10.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -580.488525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.488525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.617233 (E_RNA) where: Base-Base interactions energy: -418.445 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.217 local terms energy: -161.954298 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -528.053650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.053650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.991112 (E_RNA) where: Base-Base interactions energy: -370.276 where: short stacking energy: -149.838 Base-Backbone interact. energy: 1.997 local terms energy: -162.711872 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -540.204332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.204332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.184760 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -150.163 Base-Backbone interact. energy: -1.123 local terms energy: -153.984785 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -483.499478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.499478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.231752 (E_RNA) where: Base-Base interactions energy: -347.240 where: short stacking energy: -147.145 Base-Backbone interact. energy: 1.130 local terms energy: -143.121415 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -651.134235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.134235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.033953 (E_RNA) where: Base-Base interactions energy: -457.116 where: short stacking energy: -184.962 Base-Backbone interact. energy: -1.079 local terms energy: -195.839403 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -639.533525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.533525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.519539 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -179.598 Base-Backbone interact. energy: 2.320 local terms energy: -201.743862 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -583.130947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.452535 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -166.549 Base-Backbone interact. energy: 2.239 local terms energy: -177.007925 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -43.644 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -596.862495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.862495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657630 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -165.800 Base-Backbone interact. energy: -1.322 local terms energy: -179.174086 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -42.444 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -564.866006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894447 (E_RNA) where: Base-Base interactions energy: -403.364 where: short stacking energy: -161.204 Base-Backbone interact. energy: 3.330 local terms energy: -165.860398 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -594.984899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.984899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.095125 (E_RNA) where: Base-Base interactions energy: -417.162 where: short stacking energy: -167.382 Base-Backbone interact. energy: 0.658 local terms energy: -178.590927 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -515.559099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.559099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.668880 (E_RNA) where: Base-Base interactions energy: -367.510 where: short stacking energy: -144.426 Base-Backbone interact. energy: -1.163 local terms energy: -150.995803 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -518.307145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.307145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.288699 (E_RNA) where: Base-Base interactions energy: -367.118 where: short stacking energy: -136.441 Base-Backbone interact. energy: -1.742 local terms energy: -151.429109 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -525.089878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.089878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.382427 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -151.338 Base-Backbone interact. energy: -1.239 local terms energy: -142.381229 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -474.585039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.585039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.638362 (E_RNA) where: Base-Base interactions energy: -356.699 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.551 local terms energy: -120.388106 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -655.193026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.193026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.130026 (E_RNA) where: Base-Base interactions energy: -466.901 where: short stacking energy: -192.508 Base-Backbone interact. energy: -1.012 local terms energy: -190.216415 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -36.181 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -57.098 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -636.540012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.540012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.216167 (E_RNA) where: Base-Base interactions energy: -441.839 where: short stacking energy: -191.731 Base-Backbone interact. energy: 0.189 local terms energy: -195.566910 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -603.468815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.562649 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -159.300 Base-Backbone interact. energy: 0.008 local terms energy: -173.072235 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 5.094 (S_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: 10 Temperature: 1.050000 Total energy: -585.052839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.052839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.388771 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -172.090 Base-Backbone interact. energy: -1.175 local terms energy: -158.458057 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -612.656334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.656334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.773153 (E_RNA) where: Base-Base interactions energy: -440.053 where: short stacking energy: -176.459 Base-Backbone interact. energy: -0.642 local terms energy: -172.077435 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -585.265998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698929 (E_RNA) where: Base-Base interactions energy: -418.449 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.131 local terms energy: -167.118931 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -595.576267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.639840 (E_RNA) where: Base-Base interactions energy: -395.689 where: short stacking energy: -149.506 Base-Backbone interact. energy: 0.587 local terms energy: -200.538048 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -523.914416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.914416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.642882 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.050 local terms energy: -145.091447 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -524.590435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.590435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.857390 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -141.638 Base-Backbone interact. energy: -0.751 local terms energy: -154.476305 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -540.435249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.435249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.424323 (E_RNA) where: Base-Base interactions energy: -375.263 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.939 local terms energy: -165.222217 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -664.576270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.576270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.083227 (E_RNA) where: Base-Base interactions energy: -472.737 where: short stacking energy: -187.713 Base-Backbone interact. energy: 0.124 local terms energy: -193.470746 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -657.912415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.912415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.890250 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -184.528 Base-Backbone interact. energy: -0.716 local terms energy: -192.015460 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -54.775 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -616.572443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.572443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.152752 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.842 local terms energy: -185.393102 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -35.113 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -622.828655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.828655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.285174 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -175.126 Base-Backbone interact. energy: -0.728 local terms energy: -195.650546 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -57.139 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -606.152135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.152135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455810 (E_RNA) where: Base-Base interactions energy: -422.997 where: short stacking energy: -181.315 Base-Backbone interact. energy: 0.025 local terms energy: -183.483556 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -56.073 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -624.105878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.105878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.356753 (E_RNA) where: Base-Base interactions energy: -441.781 where: short stacking energy: -176.337 Base-Backbone interact. energy: -0.490 local terms energy: -182.086104 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -573.638277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.079583 (E_RNA) where: Base-Base interactions energy: -411.243 where: short stacking energy: -147.372 Base-Backbone interact. energy: -0.344 local terms energy: -163.493030 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -558.270860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.270860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.376394 (E_RNA) where: Base-Base interactions energy: -385.440 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.157 local terms energy: -173.779852 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -503.546673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.546673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.198833 (E_RNA) where: Base-Base interactions energy: -369.284 where: short stacking energy: -135.644 Base-Backbone interact. energy: -0.209 local terms energy: -135.705724 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -559.516550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334868 (E_RNA) where: Base-Base interactions energy: -418.403 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.466 local terms energy: -141.465216 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -655.670841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.670841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.046852 (E_RNA) where: Base-Base interactions energy: -470.148 where: short stacking energy: -200.723 Base-Backbone interact. energy: -0.007 local terms energy: -190.892158 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -56.118 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -661.739434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.739434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.225813 (E_RNA) where: Base-Base interactions energy: -467.118 where: short stacking energy: -185.713 Base-Backbone interact. energy: -0.103 local terms energy: -195.005124 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -613.297776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.297776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.030674 (E_RNA) where: Base-Base interactions energy: -431.756 where: short stacking energy: -163.202 Base-Backbone interact. energy: -0.136 local terms energy: -182.139158 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -646.248617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.248617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.410119 (E_RNA) where: Base-Base interactions energy: -465.108 where: short stacking energy: -194.280 Base-Backbone interact. energy: 1.617 local terms energy: -182.918996 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -34.721 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -62.697 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -608.702271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.913858 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.986 local terms energy: -179.091572 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -44.485 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -609.855838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.855838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.763439 (E_RNA) where: Base-Base interactions energy: -433.833 where: short stacking energy: -182.829 Base-Backbone interact. energy: -0.362 local terms energy: -176.568769 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -571.161487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.161487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522359 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.628 local terms energy: -164.282882 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -583.800398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.800398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.649647 (E_RNA) where: Base-Base interactions energy: -419.717 where: short stacking energy: -174.555 Base-Backbone interact. energy: -0.877 local terms energy: -164.056384 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -581.991029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.991029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.632147 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.056 local terms energy: -168.891650 where: bonds (distance) C4'-P energy: -38.448 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -497.767734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.767734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.387995 (E_RNA) where: Base-Base interactions energy: -362.170 where: short stacking energy: -157.144 Base-Backbone interact. energy: 1.806 local terms energy: -141.023697 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -667.319000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.319000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.369723 (E_RNA) where: Base-Base interactions energy: -471.538 where: short stacking energy: -200.135 Base-Backbone interact. energy: -0.611 local terms energy: -201.220828 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -55.434 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -687.633790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.633790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.768518 (E_RNA) where: Base-Base interactions energy: -478.792 where: short stacking energy: -196.320 Base-Backbone interact. energy: -0.301 local terms energy: -208.676313 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -60.482 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -602.409901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.409901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.606770 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -162.331 Base-Backbone interact. energy: 0.111 local terms energy: -168.048129 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -649.423830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.423830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.603929 (E_RNA) where: Base-Base interactions energy: -459.313 where: short stacking energy: -195.261 Base-Backbone interact. energy: 0.180 local terms energy: -190.471308 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -624.897214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.897214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.135295 (E_RNA) where: Base-Base interactions energy: -448.204 where: short stacking energy: -180.998 Base-Backbone interact. energy: 0.249 local terms energy: -178.180752 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -55.493 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -600.416310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.416310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.931754 (E_RNA) where: Base-Base interactions energy: -424.260 where: short stacking energy: -175.507 Base-Backbone interact. energy: -0.153 local terms energy: -176.518700 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -589.978478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.978478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.128519 (E_RNA) where: Base-Base interactions energy: -428.255 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.198 local terms energy: -161.675163 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -579.875899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.298711 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -162.038 Base-Backbone interact. energy: 1.342 local terms energy: -162.919371 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -565.447146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.447146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.909429 (E_RNA) where: Base-Base interactions energy: -396.156 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.180 local terms energy: -169.573483 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -490.820759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.820759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.045972 (E_RNA) where: Base-Base interactions energy: -368.118 where: short stacking energy: -147.993 Base-Backbone interact. energy: 8.175 local terms energy: -135.103301 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -697.458954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.458954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.776025 (E_RNA) where: Base-Base interactions energy: -496.355 where: short stacking energy: -203.026 Base-Backbone interact. energy: -0.098 local terms energy: -201.323555 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -668.187866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.187866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.526935 (E_RNA) where: Base-Base interactions energy: -469.788 where: short stacking energy: -184.935 Base-Backbone interact. energy: -1.238 local terms energy: -202.501204 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -676.860462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.860462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.412806 (E_RNA) where: Base-Base interactions energy: -468.019 where: short stacking energy: -202.338 Base-Backbone interact. energy: -0.769 local terms energy: -208.625030 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -63.037 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -593.392920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734759 (E_RNA) where: Base-Base interactions energy: -432.324 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.485 local terms energy: -160.926319 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -642.570652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.570652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.863571 (E_RNA) where: Base-Base interactions energy: -455.218 where: short stacking energy: -189.308 Base-Backbone interact. energy: -0.148 local terms energy: -188.497393 where: bonds (distance) C4'-P energy: -34.097 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -608.172875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.400570 (E_RNA) where: Base-Base interactions energy: -415.585 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.398 local terms energy: -192.417595 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -38.604 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -582.861014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.904435 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.369 local terms energy: -171.144758 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -591.710845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.552196 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -173.711 Base-Backbone interact. energy: -0.263 local terms energy: -175.540010 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -564.551337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.551337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.675495 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -149.049 Base-Backbone interact. energy: -0.355 local terms energy: -167.243907 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -472.141522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.141522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.658304 (E_RNA) where: Base-Base interactions energy: -344.450 where: short stacking energy: -131.686 Base-Backbone interact. energy: 0.040 local terms energy: -130.247634 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -697.767822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.767822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.895476 (E_RNA) where: Base-Base interactions energy: -493.897 where: short stacking energy: -185.297 Base-Backbone interact. energy: -0.708 local terms energy: -203.290699 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -700.511144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.511144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.743407 (E_RNA) where: Base-Base interactions energy: -488.881 where: short stacking energy: -209.439 Base-Backbone interact. energy: -0.212 local terms energy: -211.651016 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -65.037 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -666.684221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.684221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.499242 (E_RNA) where: Base-Base interactions energy: -468.626 where: short stacking energy: -191.139 Base-Backbone interact. energy: 1.513 local terms energy: -205.386641 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -38.262 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -670.398047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.398047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.588096 (E_RNA) where: Base-Base interactions energy: -464.243 where: short stacking energy: -184.384 Base-Backbone interact. energy: -0.454 local terms energy: -205.890779 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -578.730551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.730551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.716099 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -160.395 Base-Backbone interact. energy: -2.233 local terms energy: -172.154581 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -616.501181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.501181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.552354 (E_RNA) where: Base-Base interactions energy: -426.408 where: short stacking energy: -166.026 Base-Backbone interact. energy: 0.062 local terms energy: -191.207193 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -53.526 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -579.094722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.094722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967977 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -168.843 Base-Backbone interact. energy: 0.080 local terms energy: -158.600041 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -609.016534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.016534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.607903 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -180.016 Base-Backbone interact. energy: 0.292 local terms energy: -176.384874 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -550.502202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939270 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.893 local terms energy: -168.991533 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -499.849360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.849360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512567 (E_RNA) where: Base-Base interactions energy: -363.019 where: short stacking energy: -142.280 Base-Backbone interact. energy: 4.749 local terms energy: -144.242675 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -717.261791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.261791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.423867 (E_RNA) where: Base-Base interactions energy: -494.080 where: short stacking energy: -208.479 Base-Backbone interact. energy: -0.006 local terms energy: -223.337808 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -64.200 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -678.205943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.205943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.671670 (E_RNA) where: Base-Base interactions energy: -469.108 where: short stacking energy: -189.989 Base-Backbone interact. energy: -0.655 local terms energy: -208.908825 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -642.917576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.917576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.491312 (E_RNA) where: Base-Base interactions energy: -464.029 where: short stacking energy: -187.264 Base-Backbone interact. energy: 0.535 local terms energy: -184.998105 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -660.576790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.576790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.062129 (E_RNA) where: Base-Base interactions energy: -477.325 where: short stacking energy: -197.112 Base-Backbone interact. energy: -0.102 local terms energy: -183.635058 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -624.398556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.398556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.550550 (E_RNA) where: Base-Base interactions energy: -442.957 where: short stacking energy: -184.670 Base-Backbone interact. energy: -0.260 local terms energy: -182.333226 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -36.001 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -56.237 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -597.339762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.339762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.262433 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -159.346 Base-Backbone interact. energy: -0.393 local terms energy: -185.625932 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -609.135513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.135513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736500 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.534 local terms energy: -173.397714 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -597.523406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.129094 (E_RNA) where: Base-Base interactions energy: -430.625 where: short stacking energy: -173.773 Base-Backbone interact. energy: -0.091 local terms energy: -167.413314 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -55.414 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -537.367396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.367396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509575 (E_RNA) where: Base-Base interactions energy: -381.330 where: short stacking energy: -146.411 Base-Backbone interact. energy: -1.010 local terms energy: -155.169218 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -516.259339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.259339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.203588 (E_RNA) where: Base-Base interactions energy: -371.983 where: short stacking energy: -158.269 Base-Backbone interact. energy: 1.039 local terms energy: -147.259411 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -708.593987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.593987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.944368 (E_RNA) where: Base-Base interactions energy: -492.206 where: short stacking energy: -207.466 Base-Backbone interact. energy: -0.686 local terms energy: -216.051475 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -66.730 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -666.761320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.761320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.605071 (E_RNA) where: Base-Base interactions energy: -473.997 where: short stacking energy: -201.023 Base-Backbone interact. energy: -0.648 local terms energy: -196.960394 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -671.215774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.215774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.418502 (E_RNA) where: Base-Base interactions energy: -473.339 where: short stacking energy: -189.095 Base-Backbone interact. energy: -0.637 local terms energy: -197.443060 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -32.086 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -639.933127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.933127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.419496 (E_RNA) where: Base-Base interactions energy: -459.157 where: short stacking energy: -176.611 Base-Backbone interact. energy: -0.092 local terms energy: -181.170432 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -624.763833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.763833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.088148 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -173.625 Base-Backbone interact. energy: -0.144 local terms energy: -186.490993 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -599.220230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.220230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.746143 (E_RNA) where: Base-Base interactions energy: -417.570 where: short stacking energy: -170.636 Base-Backbone interact. energy: -0.092 local terms energy: -182.084287 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -550.097873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.097873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547569 (E_RNA) where: Base-Base interactions energy: -395.434 where: short stacking energy: -161.254 Base-Backbone interact. energy: 1.333 local terms energy: -156.446458 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -44.209 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -574.236049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.236049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.807638 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.179 local terms energy: -160.104491 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -545.110582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.110582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793251 (E_RNA) where: Base-Base interactions energy: -381.612 where: short stacking energy: -144.804 Base-Backbone interact. energy: 0.420 local terms energy: -164.601658 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -486.980281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.980281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.753611 (E_RNA) where: Base-Base interactions energy: -339.531 where: short stacking energy: -138.303 Base-Backbone interact. energy: 1.745 local terms energy: -154.968347 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -706.316118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.316118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.792391 (E_RNA) where: Base-Base interactions energy: -504.368 where: short stacking energy: -213.481 Base-Backbone interact. energy: -0.012 local terms energy: -202.412481 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -666.749116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.749116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.672582 (E_RNA) where: Base-Base interactions energy: -488.038 where: short stacking energy: -199.827 Base-Backbone interact. energy: -1.059 local terms energy: -182.576131 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -670.875542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.875542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.294145 (E_RNA) where: Base-Base interactions energy: -462.184 where: short stacking energy: -189.505 Base-Backbone interact. energy: -1.317 local terms energy: -207.793734 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -662.730141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.730141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.793557 (E_RNA) where: Base-Base interactions energy: -466.410 where: short stacking energy: -195.084 Base-Backbone interact. energy: -0.171 local terms energy: -197.212752 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -60.606 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -629.194496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.194496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.544868 (E_RNA) where: Base-Base interactions energy: -443.782 where: short stacking energy: -173.405 Base-Backbone interact. energy: -0.109 local terms energy: -185.654804 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -603.029098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.029098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.717455 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -172.211 Base-Backbone interact. energy: 0.178 local terms energy: -176.101068 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -617.432330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.432330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.695332 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -174.916 Base-Backbone interact. energy: -0.132 local terms energy: -188.282442 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -519.293796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.293796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.477354 (E_RNA) where: Base-Base interactions energy: -365.412 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.470 local terms energy: -155.595601 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -35.737 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -568.501720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.774220 (E_RNA) where: Base-Base interactions energy: -396.212 where: short stacking energy: -147.493 Base-Backbone interact. energy: -1.179 local terms energy: -171.383205 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -502.802088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.802088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.346444 (E_RNA) where: Base-Base interactions energy: -368.103 where: short stacking energy: -142.632 Base-Backbone interact. energy: 1.724 local terms energy: -140.967537 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -711.263969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.263969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.519373 (E_RNA) where: Base-Base interactions energy: -495.143 where: short stacking energy: -209.874 Base-Backbone interact. energy: -1.299 local terms energy: -215.078007 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -62.394 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -694.642949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.642949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.906854 (E_RNA) where: Base-Base interactions energy: -490.058 where: short stacking energy: -202.735 Base-Backbone interact. energy: 0.712 local terms energy: -205.560652 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -646.788473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.788473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.648159 (E_RNA) where: Base-Base interactions energy: -470.264 where: short stacking energy: -187.949 Base-Backbone interact. energy: -0.310 local terms energy: -181.073475 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -665.479471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.479471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.641928 (E_RNA) where: Base-Base interactions energy: -464.071 where: short stacking energy: -198.151 Base-Backbone interact. energy: -0.065 local terms energy: -201.506539 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -56.785 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -614.090721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.090721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.730191 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -166.381 Base-Backbone interact. energy: 0.150 local terms energy: -178.007633 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -611.576068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.576068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.182610 (E_RNA) where: Base-Base interactions energy: -440.242 where: short stacking energy: -175.032 Base-Backbone interact. energy: -0.224 local terms energy: -171.716154 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -583.528120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.528120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.742379 (E_RNA) where: Base-Base interactions energy: -413.939 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.180 local terms energy: -169.623176 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -583.449328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.449328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.630575 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.255 local terms energy: -162.624136 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -535.743579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.743579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.215423 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -152.252 Base-Backbone interact. energy: -0.154 local terms energy: -145.388404 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -526.060942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.661161 (E_RNA) where: Base-Base interactions energy: -372.923 where: short stacking energy: -139.419 Base-Backbone interact. energy: 0.105 local terms energy: -155.843305 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -710.869219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.869219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.094829 (E_RNA) where: Base-Base interactions energy: -491.594 where: short stacking energy: -215.405 Base-Backbone interact. energy: -0.012 local terms energy: -220.488978 where: bonds (distance) C4'-P energy: -36.551 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -67.939 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -689.808173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.808173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.481360 (E_RNA) where: Base-Base interactions energy: -483.760 where: short stacking energy: -189.463 Base-Backbone interact. energy: -0.893 local terms energy: -205.827638 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -58.834 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -687.862132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.862132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.088965 (E_RNA) where: Base-Base interactions energy: -482.113 where: short stacking energy: -203.551 Base-Backbone interact. energy: -0.743 local terms energy: -205.233384 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -65.673 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -626.288254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.288254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.088091 (E_RNA) where: Base-Base interactions energy: -438.230 where: short stacking energy: -170.104 Base-Backbone interact. energy: 0.117 local terms energy: -192.975183 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -631.144719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.144719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.468352 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -184.144 Base-Backbone interact. energy: -0.132 local terms energy: -190.225133 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -622.032001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.032001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.260326 (E_RNA) where: Base-Base interactions energy: -448.808 where: short stacking energy: -186.613 Base-Backbone interact. energy: 0.682 local terms energy: -174.134501 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -620.088656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.088656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.271780 (E_RNA) where: Base-Base interactions energy: -436.290 where: short stacking energy: -177.562 Base-Backbone interact. energy: -1.381 local terms energy: -182.601166 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -568.746325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.169553 (E_RNA) where: Base-Base interactions energy: -410.105 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.206 local terms energy: -158.858835 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -552.345281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.345281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.816950 (E_RNA) where: Base-Base interactions energy: -393.572 where: short stacking energy: -157.029 Base-Backbone interact. energy: 0.786 local terms energy: -160.031198 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -525.412231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.412231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.145788 (E_RNA) where: Base-Base interactions energy: -372.138 where: short stacking energy: -144.586 Base-Backbone interact. energy: -1.149 local terms energy: -155.859610 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -708.035570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.035570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.220005 (E_RNA) where: Base-Base interactions energy: -490.644 where: short stacking energy: -203.165 Base-Backbone interact. energy: -0.090 local terms energy: -217.485650 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -36.821 flat angles C4'-P-C4' energy: -45.859 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -688.000500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.000500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.280022 (E_RNA) where: Base-Base interactions energy: -478.879 where: short stacking energy: -203.471 Base-Backbone interact. energy: -0.315 local terms energy: -209.085596 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -60.308 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -690.657699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.657699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.710411 (E_RNA) where: Base-Base interactions energy: -483.639 where: short stacking energy: -203.267 Base-Backbone interact. energy: -0.075 local terms energy: -206.996484 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -622.458157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.458157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.991497 (E_RNA) where: Base-Base interactions energy: -442.906 where: short stacking energy: -184.507 Base-Backbone interact. energy: -0.743 local terms energy: -184.342112 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -30.007 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -660.797804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.797804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.141586 (E_RNA) where: Base-Base interactions energy: -466.098 where: short stacking energy: -212.480 Base-Backbone interact. energy: -0.025 local terms energy: -195.017765 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -66.101 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -633.837263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.837263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.151030 (E_RNA) where: Base-Base interactions energy: -448.071 where: short stacking energy: -185.361 Base-Backbone interact. energy: -0.122 local terms energy: -185.957552 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -627.762405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.762405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.284063 (E_RNA) where: Base-Base interactions energy: -447.106 where: short stacking energy: -192.277 Base-Backbone interact. energy: 6.289 local terms energy: -187.466541 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -29.585 tors. eta vs tors. theta energy: -57.911 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -594.576847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.576847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902852 (E_RNA) where: Base-Base interactions energy: -424.837 where: short stacking energy: -169.046 Base-Backbone interact. energy: 0.107 local terms energy: -170.172746 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -578.869400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.869400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587646 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.391 local terms energy: -160.139924 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -536.956589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.956589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.723606 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.247 local terms energy: -148.092535 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -713.047057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.047057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.271955 (E_RNA) where: Base-Base interactions energy: -495.089 where: short stacking energy: -213.075 Base-Backbone interact. energy: -0.014 local terms energy: -218.169031 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -38.309 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -64.021 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -688.296406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.296406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.522153 (E_RNA) where: Base-Base interactions energy: -486.785 where: short stacking energy: -203.025 Base-Backbone interact. energy: -0.213 local terms energy: -201.524868 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -678.708428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.708428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.859154 (E_RNA) where: Base-Base interactions energy: -475.656 where: short stacking energy: -208.275 Base-Backbone interact. energy: -0.063 local terms energy: -204.140023 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -35.577 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -62.094 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -627.711148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.711148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.213379 (E_RNA) where: Base-Base interactions energy: -445.438 where: short stacking energy: -181.370 Base-Backbone interact. energy: -1.275 local terms energy: -186.500849 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -649.927523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.927523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.377805 (E_RNA) where: Base-Base interactions energy: -462.954 where: short stacking energy: -188.788 Base-Backbone interact. energy: 3.085 local terms energy: -190.509261 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -57.451 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -611.939604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.939604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.258565 (E_RNA) where: Base-Base interactions energy: -447.114 where: short stacking energy: -185.329 Base-Backbone interact. energy: -0.208 local terms energy: -164.936470 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -634.484849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.484849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.086345 (E_RNA) where: Base-Base interactions energy: -457.167 where: short stacking energy: -189.961 Base-Backbone interact. energy: -0.260 local terms energy: -177.659515 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -60.082 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -596.015675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.015675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.053446 (E_RNA) where: Base-Base interactions energy: -434.074 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.223 local terms energy: -161.756172 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -558.686803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.241950 (E_RNA) where: Base-Base interactions energy: -406.223 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.239 local terms energy: -152.780785 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -524.887980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.887980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.546064 (E_RNA) where: Base-Base interactions energy: -379.306 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.204 local terms energy: -147.035789 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -702.253669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.253669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.567844 (E_RNA) where: Base-Base interactions energy: -478.567 where: short stacking energy: -203.211 Base-Backbone interact. energy: -0.063 local terms energy: -223.937833 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -37.176 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -65.126 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -695.587673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.587673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.085280 (E_RNA) where: Base-Base interactions energy: -499.640 where: short stacking energy: -199.507 Base-Backbone interact. energy: -0.168 local terms energy: -196.277229 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -58.275 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -664.932043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.932043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.236062 (E_RNA) where: Base-Base interactions energy: -472.700 where: short stacking energy: -198.064 Base-Backbone interact. energy: -0.104 local terms energy: -192.432214 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -57.754 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -670.104657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.104657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.510573 (E_RNA) where: Base-Base interactions energy: -468.697 where: short stacking energy: -199.423 Base-Backbone interact. energy: 0.248 local terms energy: -202.062083 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -64.470 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -621.783740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.783740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.726558 (E_RNA) where: Base-Base interactions energy: -455.598 where: short stacking energy: -176.357 Base-Backbone interact. energy: -0.807 local terms energy: -171.321848 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -659.623837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.623837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.009526 (E_RNA) where: Base-Base interactions energy: -470.064 where: short stacking energy: -208.171 Base-Backbone interact. energy: -0.105 local terms energy: -189.839641 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -604.789336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.789336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966901 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.404 local terms energy: -189.899030 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -36.864 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -53.730 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -577.990447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.833534 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -159.472 Base-Backbone interact. energy: 2.040 local terms energy: -151.405320 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -554.603650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.603650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.749921 (E_RNA) where: Base-Base interactions energy: -397.377 where: short stacking energy: -161.170 Base-Backbone interact. energy: 1.338 local terms energy: -159.710088 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -503.652994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.652994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232242 (E_RNA) where: Base-Base interactions energy: -355.539 where: short stacking energy: -145.127 Base-Backbone interact. energy: -1.697 local terms energy: -149.995391 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -42.051 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -699.431164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.431164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.780627 (E_RNA) where: Base-Base interactions energy: -495.988 where: short stacking energy: -205.084 Base-Backbone interact. energy: -0.321 local terms energy: -203.471547 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -696.224337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.224337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.346370 (E_RNA) where: Base-Base interactions energy: -489.979 where: short stacking energy: -207.920 Base-Backbone interact. energy: -0.013 local terms energy: -206.354845 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -66.803 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -677.145164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.145164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.656578 (E_RNA) where: Base-Base interactions energy: -476.269 where: short stacking energy: -201.875 Base-Backbone interact. energy: -0.068 local terms energy: -201.319643 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -59.446 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -656.708655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.708655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.858140 (E_RNA) where: Base-Base interactions energy: -466.638 where: short stacking energy: -184.823 Base-Backbone interact. energy: -0.601 local terms energy: -189.619206 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -673.907161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.907161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.206089 (E_RNA) where: Base-Base interactions energy: -464.682 where: short stacking energy: -197.230 Base-Backbone interact. energy: -1.428 local terms energy: -208.096491 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -583.297328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.126830 (E_RNA) where: Base-Base interactions energy: -419.264 where: short stacking energy: -164.279 Base-Backbone interact. energy: -1.341 local terms energy: -167.521632 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -595.993088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.993088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.532806 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -160.676 Base-Backbone interact. energy: -0.242 local terms energy: -170.516344 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -596.379407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.379407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.816342 (E_RNA) where: Base-Base interactions energy: -421.445 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.682 local terms energy: -174.689431 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -545.305365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.305365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.857506 (E_RNA) where: Base-Base interactions energy: -398.420 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.246 local terms energy: -147.191143 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -495.100169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.100169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.281910 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -145.359 Base-Backbone interact. energy: -0.580 local terms energy: -142.038049 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -710.002308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.002308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.008897 (E_RNA) where: Base-Base interactions energy: -500.605 where: short stacking energy: -217.773 Base-Backbone interact. energy: -0.363 local terms energy: -209.040658 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -695.245716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.245716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.565040 (E_RNA) where: Base-Base interactions energy: -490.996 where: short stacking energy: -198.808 Base-Backbone interact. energy: -0.021 local terms energy: -204.548161 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -67.332 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -683.610462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.610462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.197681 (E_RNA) where: Base-Base interactions energy: -476.475 where: short stacking energy: -197.801 Base-Backbone interact. energy: -0.013 local terms energy: -207.710140 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -668.461823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.461823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.653942 (E_RNA) where: Base-Base interactions energy: -470.274 where: short stacking energy: -201.208 Base-Backbone interact. energy: -0.005 local terms energy: -198.375474 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -658.528141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.528141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.804520 (E_RNA) where: Base-Base interactions energy: -462.391 where: short stacking energy: -189.972 Base-Backbone interact. energy: 0.142 local terms energy: -196.555887 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -64.182 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -634.509687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.509687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.191243 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -175.163 Base-Backbone interact. energy: -0.135 local terms energy: -196.955258 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -54.986 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -557.699366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.812136 (E_RNA) where: Base-Base interactions energy: -393.969 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.443 local terms energy: -168.399348 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -606.699101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.699101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.069889 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.216 local terms energy: -173.153247 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -566.581657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.581657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.783004 (E_RNA) where: Base-Base interactions energy: -396.314 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.550 local terms energy: -169.918595 where: bonds (distance) C4'-P energy: -33.367 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -490.801462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.801462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.116138 (E_RNA) where: Base-Base interactions energy: -352.034 where: short stacking energy: -134.541 Base-Backbone interact. energy: -1.979 local terms energy: -139.102820 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -37.407 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -703.456450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.456450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.681717 (E_RNA) where: Base-Base interactions energy: -492.517 where: short stacking energy: -208.386 Base-Backbone interact. energy: -0.675 local terms energy: -210.489886 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -66.158 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -685.142855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.142855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.751421 (E_RNA) where: Base-Base interactions energy: -473.943 where: short stacking energy: -195.077 Base-Backbone interact. energy: -0.056 local terms energy: -211.752780 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -691.027812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.027812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.226734 (E_RNA) where: Base-Base interactions energy: -477.334 where: short stacking energy: -210.425 Base-Backbone interact. energy: -0.007 local terms energy: -213.886150 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -670.917443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.917443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.162958 (E_RNA) where: Base-Base interactions energy: -481.216 where: short stacking energy: -193.384 Base-Backbone interact. energy: -0.050 local terms energy: -189.896255 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -650.167656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.167656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.488135 (E_RNA) where: Base-Base interactions energy: -451.128 where: short stacking energy: -188.039 Base-Backbone interact. energy: 0.718 local terms energy: -200.078255 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -617.917210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.917210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.468478 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -183.074 Base-Backbone interact. energy: -0.204 local terms energy: -175.572315 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -616.541429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.541429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.647684 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -173.936 Base-Backbone interact. energy: -1.181 local terms energy: -181.429777 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -560.590453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.590453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.586037 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.463 local terms energy: -172.941088 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -555.891248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.891248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.186453 (E_RNA) where: Base-Base interactions energy: -400.176 where: short stacking energy: -160.055 Base-Backbone interact. energy: 0.530 local terms energy: -156.540441 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -469.856286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.856286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.659116 (E_RNA) where: Base-Base interactions energy: -340.152 where: short stacking energy: -127.479 Base-Backbone interact. energy: -0.464 local terms energy: -131.043279 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -710.779966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.779966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.179070 (E_RNA) where: Base-Base interactions energy: -493.557 where: short stacking energy: -209.193 Base-Backbone interact. energy: -0.005 local terms energy: -217.617055 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -67.487 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -700.201009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.201009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.393869 (E_RNA) where: Base-Base interactions energy: -488.737 where: short stacking energy: -214.854 Base-Backbone interact. energy: 0.067 local terms energy: -211.724475 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -64.027 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -681.034989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.034989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.777115 (E_RNA) where: Base-Base interactions energy: -471.544 where: short stacking energy: -199.611 Base-Backbone interact. energy: -0.090 local terms energy: -210.142987 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -672.712274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.712274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.814629 (E_RNA) where: Base-Base interactions energy: -458.815 where: short stacking energy: -191.968 Base-Backbone interact. energy: -0.003 local terms energy: -213.996596 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -651.750747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.750747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.973035 (E_RNA) where: Base-Base interactions energy: -462.599 where: short stacking energy: -186.937 Base-Backbone interact. energy: -0.196 local terms energy: -189.178482 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -63.678 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -644.018729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.018729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.248809 (E_RNA) where: Base-Base interactions energy: -454.759 where: short stacking energy: -186.434 Base-Backbone interact. energy: -0.061 local terms energy: -189.429039 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -586.766002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.042208 (E_RNA) where: Base-Base interactions energy: -409.585 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.066 local terms energy: -177.390923 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -604.450310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.180518 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -174.085 Base-Backbone interact. energy: -0.610 local terms energy: -174.793936 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -562.602608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.530485 (E_RNA) where: Base-Base interactions energy: -394.001 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.319 local terms energy: -169.209929 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -462.452806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.452806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.061227 (E_RNA) where: Base-Base interactions energy: -335.926 where: short stacking energy: -117.810 Base-Backbone interact. energy: 0.717 local terms energy: -130.851747 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -700.243674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.243674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.308049 (E_RNA) where: Base-Base interactions energy: -492.986 where: short stacking energy: -208.271 Base-Backbone interact. energy: -0.681 local terms energy: -206.640243 where: bonds (distance) C4'-P energy: -36.589 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -60.265 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -701.254120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.254120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.446112 (E_RNA) where: Base-Base interactions energy: -493.657 where: short stacking energy: -200.439 Base-Backbone interact. energy: -0.096 local terms energy: -208.692821 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -63.594 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -678.284824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.284824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.590296 (E_RNA) where: Base-Base interactions energy: -482.789 where: short stacking energy: -203.176 Base-Backbone interact. energy: -0.261 local terms energy: -195.540392 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -668.011523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.011523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.305784 (E_RNA) where: Base-Base interactions energy: -472.412 where: short stacking energy: -195.589 Base-Backbone interact. energy: -0.192 local terms energy: -195.701368 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -651.040919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.040919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.565932 (E_RNA) where: Base-Base interactions energy: -456.400 where: short stacking energy: -185.367 Base-Backbone interact. energy: -0.233 local terms energy: -194.933074 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -40.515 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -627.772738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.772738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.743327 (E_RNA) where: Base-Base interactions energy: -452.005 where: short stacking energy: -183.151 Base-Backbone interact. energy: -0.401 local terms energy: -176.337512 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -54.210 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -606.948209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.948209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.970670 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.046 local terms energy: -187.143861 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -596.960633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.960633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.450447 (E_RNA) where: Base-Base interactions energy: -425.120 where: short stacking energy: -172.710 Base-Backbone interact. energy: -0.209 local terms energy: -172.121659 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -506.906977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.906977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.431698 (E_RNA) where: Base-Base interactions energy: -353.674 where: short stacking energy: -145.776 Base-Backbone interact. energy: 0.631 local terms energy: -156.388409 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -529.357339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.686312 (E_RNA) where: Base-Base interactions energy: -366.567 where: short stacking energy: -145.400 Base-Backbone interact. energy: -0.853 local terms energy: -166.266126 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -718.266380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.266380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.699614 (E_RNA) where: Base-Base interactions energy: -501.586 where: short stacking energy: -221.078 Base-Backbone interact. energy: -0.230 local terms energy: -216.883528 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -696.630926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.630926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.801982 (E_RNA) where: Base-Base interactions energy: -490.157 where: short stacking energy: -204.142 Base-Backbone interact. energy: -0.060 local terms energy: -206.585181 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -37.601 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -692.602027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.602027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.037680 (E_RNA) where: Base-Base interactions energy: -479.880 where: short stacking energy: -199.092 Base-Backbone interact. energy: 1.317 local terms energy: -214.474649 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -667.983032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.983032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.620033 (E_RNA) where: Base-Base interactions energy: -470.676 where: short stacking energy: -199.686 Base-Backbone interact. energy: -0.066 local terms energy: -197.878596 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -647.489167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.489167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.453273 (E_RNA) where: Base-Base interactions energy: -459.759 where: short stacking energy: -195.909 Base-Backbone interact. energy: -0.026 local terms energy: -188.667371 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -64.537 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -639.297107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.297107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.030485 (E_RNA) where: Base-Base interactions energy: -458.519 where: short stacking energy: -184.201 Base-Backbone interact. energy: -2.190 local terms energy: -179.321279 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -38.390 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -53.492 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -600.678503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.678503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.327542 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.121 local terms energy: -176.680446 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -37.672 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -597.204780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.204780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.480779 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -173.302 Base-Backbone interact. energy: -1.213 local terms energy: -168.933700 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -496.222053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.222053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.551928 (E_RNA) where: Base-Base interactions energy: -343.310 where: short stacking energy: -139.161 Base-Backbone interact. energy: 4.889 local terms energy: -159.131031 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -502.919086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.919086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.624294 (E_RNA) where: Base-Base interactions energy: -362.241 where: short stacking energy: -147.530 Base-Backbone interact. energy: -1.352 local terms energy: -147.031315 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -720.979681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.979681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.202891 (E_RNA) where: Base-Base interactions energy: -490.931 where: short stacking energy: -213.760 Base-Backbone interact. energy: -1.267 local terms energy: -229.004186 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -696.393695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.393695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.175405 (E_RNA) where: Base-Base interactions energy: -488.815 where: short stacking energy: -210.634 Base-Backbone interact. energy: -0.762 local terms energy: -207.598852 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -62.517 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -693.741119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.741119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.054523 (E_RNA) where: Base-Base interactions energy: -501.839 where: short stacking energy: -208.414 Base-Backbone interact. energy: -0.447 local terms energy: -191.768911 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -689.890281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.890281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.137229 (E_RNA) where: Base-Base interactions energy: -479.323 where: short stacking energy: -201.858 Base-Backbone interact. energy: -0.013 local terms energy: -210.801061 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -640.713293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.713293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.946791 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -184.524 Base-Backbone interact. energy: -0.060 local terms energy: -198.690228 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -633.149669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.149669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.524793 (E_RNA) where: Base-Base interactions energy: -453.654 where: short stacking energy: -174.978 Base-Backbone interact. energy: -0.158 local terms energy: -179.713029 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -36.427 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -624.525450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.525450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.499696 (E_RNA) where: Base-Base interactions energy: -448.976 where: short stacking energy: -187.548 Base-Backbone interact. energy: -0.319 local terms energy: -176.205322 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -36.783 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -55.554 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -610.663200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.663200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.906441 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -174.833 Base-Backbone interact. energy: -0.131 local terms energy: -182.384702 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -56.286 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -557.404012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.404012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.823589 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -155.118 Base-Backbone interact. energy: 0.025 local terms energy: -160.503860 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -512.680004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.680004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.219592 (E_RNA) where: Base-Base interactions energy: -361.082 where: short stacking energy: -128.019 Base-Backbone interact. energy: 0.139 local terms energy: -153.276042 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -716.442479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.442479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.659536 (E_RNA) where: Base-Base interactions energy: -495.412 where: short stacking energy: -218.578 Base-Backbone interact. energy: -0.002 local terms energy: -221.246416 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -696.989166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.989166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.208225 (E_RNA) where: Base-Base interactions energy: -485.490 where: short stacking energy: -198.813 Base-Backbone interact. energy: -0.099 local terms energy: -211.619534 where: bonds (distance) C4'-P energy: -34.419 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -706.815343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.815343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.904410 (E_RNA) where: Base-Base interactions energy: -484.809 where: short stacking energy: -204.197 Base-Backbone interact. energy: -0.317 local terms energy: -221.778280 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -66.679 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -666.178474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.178474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.494612 (E_RNA) where: Base-Base interactions energy: -474.802 where: short stacking energy: -205.638 Base-Backbone interact. energy: -0.362 local terms energy: -191.330425 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -660.774124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.774124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.202692 (E_RNA) where: Base-Base interactions energy: -458.733 where: short stacking energy: -205.497 Base-Backbone interact. energy: -0.540 local terms energy: -201.930487 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -59.710 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -636.549413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.549413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.988195 (E_RNA) where: Base-Base interactions energy: -452.590 where: short stacking energy: -187.132 Base-Backbone interact. energy: 0.578 local terms energy: -184.975826 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -60.247 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -622.775607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.775607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.460071 (E_RNA) where: Base-Base interactions energy: -447.000 where: short stacking energy: -190.329 Base-Backbone interact. energy: -0.273 local terms energy: -176.187633 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -585.391890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.533981 (E_RNA) where: Base-Base interactions energy: -408.103 where: short stacking energy: -154.388 Base-Backbone interact. energy: -0.390 local terms energy: -177.041572 where: bonds (distance) C4'-P energy: -34.808 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -616.104012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.104012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.493149 (E_RNA) where: Base-Base interactions energy: -442.993 where: short stacking energy: -197.388 Base-Backbone interact. energy: -0.211 local terms energy: -173.289900 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -528.567402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.567402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.287947 (E_RNA) where: Base-Base interactions energy: -377.699 where: short stacking energy: -146.412 Base-Backbone interact. energy: 0.110 local terms energy: -152.699000 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -703.573565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.573565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.818460 (E_RNA) where: Base-Base interactions energy: -501.649 where: short stacking energy: -207.247 Base-Backbone interact. energy: 1.406 local terms energy: -203.575186 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -698.652203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.652203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.769518 (E_RNA) where: Base-Base interactions energy: -490.339 where: short stacking energy: -200.940 Base-Backbone interact. energy: -0.121 local terms energy: -208.309168 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -61.714 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -700.891996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.891996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.244222 (E_RNA) where: Base-Base interactions energy: -493.800 where: short stacking energy: -205.175 Base-Backbone interact. energy: -0.014 local terms energy: -207.429877 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -667.710087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.710087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.098611 (E_RNA) where: Base-Base interactions energy: -471.337 where: short stacking energy: -208.075 Base-Backbone interact. energy: -0.003 local terms energy: -196.759121 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -62.699 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -654.700721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.700721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.111330 (E_RNA) where: Base-Base interactions energy: -468.108 where: short stacking energy: -193.544 Base-Backbone interact. energy: -0.011 local terms energy: -186.992975 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -640.866486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.866486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.056174 (E_RNA) where: Base-Base interactions energy: -461.682 where: short stacking energy: -185.431 Base-Backbone interact. energy: 0.105 local terms energy: -179.478832 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -56.909 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -610.859157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.859157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.641693 (E_RNA) where: Base-Base interactions energy: -438.098 where: short stacking energy: -175.441 Base-Backbone interact. energy: -0.035 local terms energy: -173.509272 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -43.442 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -584.431939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.431939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.310728 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.088 local terms energy: -171.382459 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -588.426856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.276065 (E_RNA) where: Base-Base interactions energy: -416.609 where: short stacking energy: -166.863 Base-Backbone interact. energy: 1.317 local terms energy: -173.984281 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -56.332 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -496.628961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.628961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.050923 (E_RNA) where: Base-Base interactions energy: -342.199 where: short stacking energy: -124.091 Base-Backbone interact. energy: 1.758 local terms energy: -159.610028 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -715.838524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.838524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.558868 (E_RNA) where: Base-Base interactions energy: -498.754 where: short stacking energy: -207.241 Base-Backbone interact. energy: -0.451 local terms energy: -217.353860 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -692.258496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.258496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.684873 (E_RNA) where: Base-Base interactions energy: -497.082 where: short stacking energy: -208.304 Base-Backbone interact. energy: -0.046 local terms energy: -195.557323 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -686.120820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.120820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.716811 (E_RNA) where: Base-Base interactions energy: -477.290 where: short stacking energy: -191.463 Base-Backbone interact. energy: -0.833 local terms energy: -208.594014 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -58.364 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -684.912292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.912292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.792273 (E_RNA) where: Base-Base interactions energy: -479.237 where: short stacking energy: -189.898 Base-Backbone interact. energy: -0.589 local terms energy: -205.966380 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -667.256253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.256253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.475452 (E_RNA) where: Base-Base interactions energy: -460.400 where: short stacking energy: -200.430 Base-Backbone interact. energy: -0.297 local terms energy: -206.778381 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -63.383 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -634.487134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.487134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.702389 (E_RNA) where: Base-Base interactions energy: -441.111 where: short stacking energy: -176.878 Base-Backbone interact. energy: -0.620 local terms energy: -192.971512 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -619.391516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.391516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.571302 (E_RNA) where: Base-Base interactions energy: -438.569 where: short stacking energy: -181.769 Base-Backbone interact. energy: -0.073 local terms energy: -180.929307 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -589.817641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.817641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.824509 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.459 local terms energy: -168.013221 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -604.406029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.406029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.783413 (E_RNA) where: Base-Base interactions energy: -424.833 where: short stacking energy: -165.147 Base-Backbone interact. energy: -1.072 local terms energy: -178.878896 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -480.598863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.598863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.493258 (E_RNA) where: Base-Base interactions energy: -350.376 where: short stacking energy: -137.263 Base-Backbone interact. energy: 3.730 local terms energy: -136.846889 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -715.097432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.097432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.202783 (E_RNA) where: Base-Base interactions energy: -503.052 where: short stacking energy: -217.240 Base-Backbone interact. energy: -0.167 local terms energy: -211.983691 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -703.043991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.043991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.108429 (E_RNA) where: Base-Base interactions energy: -484.883 where: short stacking energy: -195.622 Base-Backbone interact. energy: -0.339 local terms energy: -217.886355 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -683.748406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.748406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.305992 (E_RNA) where: Base-Base interactions energy: -473.816 where: short stacking energy: -203.015 Base-Backbone interact. energy: -0.086 local terms energy: -210.403508 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -676.965581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.965581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.281541 (E_RNA) where: Base-Base interactions energy: -479.331 where: short stacking energy: -201.099 Base-Backbone interact. energy: -0.349 local terms energy: -197.601600 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -59.967 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -658.297113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.297113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.144179 (E_RNA) where: Base-Base interactions energy: -465.175 where: short stacking energy: -199.197 Base-Backbone interact. energy: -0.600 local terms energy: -193.369000 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -65.899 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -631.274487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.274487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.377642 (E_RNA) where: Base-Base interactions energy: -440.200 where: short stacking energy: -173.890 Base-Backbone interact. energy: -0.230 local terms energy: -190.947372 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -618.203394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.203394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.481298 (E_RNA) where: Base-Base interactions energy: -436.967 where: short stacking energy: -170.474 Base-Backbone interact. energy: -0.375 local terms energy: -181.138864 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -606.385124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.385124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.528656 (E_RNA) where: Base-Base interactions energy: -434.793 where: short stacking energy: -177.578 Base-Backbone interact. energy: 0.842 local terms energy: -172.577368 where: bonds (distance) C4'-P energy: -34.104 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -55.282 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -599.448519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.448519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.155191 (E_RNA) where: Base-Base interactions energy: -426.650 where: short stacking energy: -173.760 Base-Backbone interact. energy: -0.110 local terms energy: -173.394661 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -503.414848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.414848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.270136 (E_RNA) where: Base-Base interactions energy: -357.377 where: short stacking energy: -139.777 Base-Backbone interact. energy: 8.936 local terms energy: -158.829146 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -710.368842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.368842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.626155 (E_RNA) where: Base-Base interactions energy: -506.866 where: short stacking energy: -214.813 Base-Backbone interact. energy: -0.003 local terms energy: -203.757879 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -65.429 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -705.260578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.260578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.623218 (E_RNA) where: Base-Base interactions energy: -493.168 where: short stacking energy: -201.258 Base-Backbone interact. energy: -0.008 local terms energy: -212.447327 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -64.483 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -676.303853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.303853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.455793 (E_RNA) where: Base-Base interactions energy: -480.361 where: short stacking energy: -190.144 Base-Backbone interact. energy: -0.226 local terms energy: -195.868505 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -58.846 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -695.225345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.225345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.469169 (E_RNA) where: Base-Base interactions energy: -488.431 where: short stacking energy: -198.595 Base-Backbone interact. energy: -0.152 local terms energy: -206.886072 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -66.257 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -657.177720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.177720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.648108 (E_RNA) where: Base-Base interactions energy: -472.878 where: short stacking energy: -189.147 Base-Backbone interact. energy: -0.019 local terms energy: -184.750946 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -624.065687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.065687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.196387 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.153 local terms energy: -190.367600 where: bonds (distance) C4'-P energy: -35.106 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -52.253 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -620.740700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.740700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.026313 (E_RNA) where: Base-Base interactions energy: -442.615 where: short stacking energy: -181.969 Base-Backbone interact. energy: 0.521 local terms energy: -179.932369 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -53.002 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -617.677690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.677690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.929793 (E_RNA) where: Base-Base interactions energy: -451.413 where: short stacking energy: -189.775 Base-Backbone interact. energy: -0.057 local terms energy: -166.460216 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -581.607227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.607227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.528641 (E_RNA) where: Base-Base interactions energy: -404.150 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.634 local terms energy: -177.744590 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -513.941158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.941158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.452665 (E_RNA) where: Base-Base interactions energy: -371.407 where: short stacking energy: -152.226 Base-Backbone interact. energy: 0.173 local terms energy: -146.218635 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -717.426031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.426031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.026761 (E_RNA) where: Base-Base interactions energy: -501.692 where: short stacking energy: -208.815 Base-Backbone interact. energy: 0.342 local terms energy: -216.677209 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -62.400 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -689.714287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.714287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.018708 (E_RNA) where: Base-Base interactions energy: -488.160 where: short stacking energy: -207.074 Base-Backbone interact. energy: 0.050 local terms energy: -201.908905 where: bonds (distance) C4'-P energy: -40.329 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -686.795739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.795739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.995416 (E_RNA) where: Base-Base interactions energy: -489.801 where: short stacking energy: -206.254 Base-Backbone interact. energy: -0.295 local terms energy: -196.898763 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -676.516473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.516473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.268055 (E_RNA) where: Base-Base interactions energy: -472.586 where: short stacking energy: -195.171 Base-Backbone interact. energy: -0.738 local terms energy: -203.944119 where: bonds (distance) C4'-P energy: -37.466 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -58.242 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -652.165140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.165140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.993820 (E_RNA) where: Base-Base interactions energy: -453.021 where: short stacking energy: -185.671 Base-Backbone interact. energy: -0.129 local terms energy: -199.843489 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -59.963 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -636.955793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.955793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.374958 (E_RNA) where: Base-Base interactions energy: -448.708 where: short stacking energy: -193.380 Base-Backbone interact. energy: -0.168 local terms energy: -188.499638 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -628.417861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.417861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.392400 (E_RNA) where: Base-Base interactions energy: -449.202 where: short stacking energy: -188.962 Base-Backbone interact. energy: -0.253 local terms energy: -179.937046 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -53.538 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -621.591622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.591622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.932509 (E_RNA) where: Base-Base interactions energy: -441.531 where: short stacking energy: -184.745 Base-Backbone interact. energy: -0.100 local terms energy: -180.301392 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -59.814 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -490.152085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.152085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.152754 (E_RNA) where: Base-Base interactions energy: -362.577 where: short stacking energy: -145.727 Base-Backbone interact. energy: 1.996 local terms energy: -131.572124 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -550.758054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.758054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255458 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.403 local terms energy: -145.732434 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -721.381119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.381119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.678064 (E_RNA) where: Base-Base interactions energy: -493.148 where: short stacking energy: -205.372 Base-Backbone interact. energy: -0.613 local terms energy: -227.917017 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -699.886374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.886374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.605236 (E_RNA) where: Base-Base interactions energy: -487.482 where: short stacking energy: -207.436 Base-Backbone interact. energy: -0.873 local terms energy: -212.250438 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -66.238 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -682.322607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.322607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.648747 (E_RNA) where: Base-Base interactions energy: -489.351 where: short stacking energy: -199.461 Base-Backbone interact. energy: -0.407 local terms energy: -193.890465 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -60.252 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -660.257949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.257949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.726916 (E_RNA) where: Base-Base interactions energy: -460.464 where: short stacking energy: -198.062 Base-Backbone interact. energy: -0.513 local terms energy: -199.750036 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -665.948924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.948924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.192907 (E_RNA) where: Base-Base interactions energy: -457.556 where: short stacking energy: -186.064 Base-Backbone interact. energy: -0.056 local terms energy: -208.581342 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -646.341045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.341045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.985017 (E_RNA) where: Base-Base interactions energy: -461.558 where: short stacking energy: -199.741 Base-Backbone interact. energy: -0.074 local terms energy: -185.353257 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -623.604264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.604264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.181698 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -183.959 Base-Backbone interact. energy: -0.106 local terms energy: -181.212474 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -616.478693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.478693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.682739 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -182.864 Base-Backbone interact. energy: -0.182 local terms energy: -171.084074 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -487.141842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.141842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.616655 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -140.010 Base-Backbone interact. energy: -0.465 local terms energy: -140.993132 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 11.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -579.192523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.192523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.753248 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -152.546 Base-Backbone interact. energy: -0.184 local terms energy: -164.255759 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -703.987724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.987724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.406985 (E_RNA) where: Base-Base interactions energy: -490.997 where: short stacking energy: -215.193 Base-Backbone interact. energy: -0.003 local terms energy: -213.406703 where: bonds (distance) C4'-P energy: -38.101 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -709.268742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.268742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.456275 (E_RNA) where: Base-Base interactions energy: -488.990 where: short stacking energy: -208.232 Base-Backbone interact. energy: -0.730 local terms energy: -219.736464 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -67.284 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -668.637339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.637339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.940499 (E_RNA) where: Base-Base interactions energy: -473.749 where: short stacking energy: -183.725 Base-Backbone interact. energy: -0.341 local terms energy: -194.849946 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -58.354 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -662.072518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.072518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.470744 (E_RNA) where: Base-Base interactions energy: -459.413 where: short stacking energy: -190.113 Base-Backbone interact. energy: -0.270 local terms energy: -202.788148 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -30.600 tors. eta vs tors. theta energy: -57.862 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -668.459836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.459836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.271898 (E_RNA) where: Base-Base interactions energy: -481.063 where: short stacking energy: -198.478 Base-Backbone interact. energy: -0.032 local terms energy: -188.176869 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -57.571 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -642.336744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.336744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.094497 (E_RNA) where: Base-Base interactions energy: -451.902 where: short stacking energy: -182.156 Base-Backbone interact. energy: -0.120 local terms energy: -191.072378 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -37.476 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -645.735481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.735481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.142325 (E_RNA) where: Base-Base interactions energy: -452.451 where: short stacking energy: -184.861 Base-Backbone interact. energy: -0.005 local terms energy: -193.686392 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -58.996 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -641.222114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.222114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.504309 (E_RNA) where: Base-Base interactions energy: -462.197 where: short stacking energy: -195.372 Base-Backbone interact. energy: -0.013 local terms energy: -179.294494 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -582.462113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.462113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.584947 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.203 local terms energy: -176.817243 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -451.304288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.304288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.426644 (E_RNA) where: Base-Base interactions energy: -313.509 where: short stacking energy: -127.914 Base-Backbone interact. energy: -0.594 local terms energy: -142.323854 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -713.509323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.509323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.751150 (E_RNA) where: Base-Base interactions energy: -491.510 where: short stacking energy: -209.001 Base-Backbone interact. energy: -0.130 local terms energy: -222.110728 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -62.345 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -680.307007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.307007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.889358 (E_RNA) where: Base-Base interactions energy: -482.662 where: short stacking energy: -196.168 Base-Backbone interact. energy: 0.875 local terms energy: -199.102655 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -59.567 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -673.783936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.783936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.025074 (E_RNA) where: Base-Base interactions energy: -480.711 where: short stacking energy: -209.217 Base-Backbone interact. energy: -0.062 local terms energy: -193.252118 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -58.520 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -667.960263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.960263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.331764 (E_RNA) where: Base-Base interactions energy: -472.294 where: short stacking energy: -207.025 Base-Backbone interact. energy: -0.040 local terms energy: -195.997814 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -34.019 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -64.159 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -669.399612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.399612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.938344 (E_RNA) where: Base-Base interactions energy: -474.983 where: short stacking energy: -184.627 Base-Backbone interact. energy: -0.068 local terms energy: -194.887800 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -649.450927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.450927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.891953 (E_RNA) where: Base-Base interactions energy: -466.931 where: short stacking energy: -186.598 Base-Backbone interact. energy: 0.020 local terms energy: -182.981638 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -641.118121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.118121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.566568 (E_RNA) where: Base-Base interactions energy: -446.610 where: short stacking energy: -194.045 Base-Backbone interact. energy: -0.063 local terms energy: -194.894239 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -603.318567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.405229 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.083 local terms energy: -177.165082 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -51.240 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -607.304284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.304284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.722765 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -182.620 Base-Backbone interact. energy: -0.187 local terms energy: -177.004794 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -454.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.546989 (E_RNA) where: Base-Base interactions energy: -321.963 where: short stacking energy: -136.971 Base-Backbone interact. energy: -0.217 local terms energy: -141.367141 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -35.965 flat angles C4'-P-C4' energy: -41.238 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -705.502567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.502567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.704453 (E_RNA) where: Base-Base interactions energy: -494.211 where: short stacking energy: -211.476 Base-Backbone interact. energy: -0.090 local terms energy: -211.402915 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -63.594 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -682.580715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.580715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.333692 (E_RNA) where: Base-Base interactions energy: -478.844 where: short stacking energy: -193.840 Base-Backbone interact. energy: -0.127 local terms energy: -204.363035 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -32.514 tors. eta vs tors. theta energy: -55.876 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -684.134355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.134355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.568125 (E_RNA) where: Base-Base interactions energy: -478.818 where: short stacking energy: -198.720 Base-Backbone interact. energy: -0.084 local terms energy: -205.665953 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -677.568371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.568371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.795974 (E_RNA) where: Base-Base interactions energy: -471.222 where: short stacking energy: -192.682 Base-Backbone interact. energy: -0.037 local terms energy: -206.537111 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -61.608 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -656.866287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.866287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.058152 (E_RNA) where: Base-Base interactions energy: -466.794 where: short stacking energy: -192.927 Base-Backbone interact. energy: -0.043 local terms energy: -190.221358 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -56.980 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -656.610801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.610801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.922058 (E_RNA) where: Base-Base interactions energy: -472.092 where: short stacking energy: -201.822 Base-Backbone interact. energy: -0.103 local terms energy: -184.726615 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -63.352 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -623.855746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.855746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.559406 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -174.354 Base-Backbone interact. energy: -0.625 local terms energy: -194.503691 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -36.890 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -56.101 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -608.586359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.586359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.252127 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -179.549 Base-Backbone interact. energy: -0.033 local terms energy: -173.640083 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -37.896 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -599.704272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234229 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -175.371 Base-Backbone interact. energy: -0.120 local terms energy: -169.341860 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -58.499 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -463.407529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.407529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.377742 (E_RNA) where: Base-Base interactions energy: -346.200 where: short stacking energy: -141.830 Base-Backbone interact. energy: -0.297 local terms energy: -122.880451 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -712.769126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.769126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.833789 (E_RNA) where: Base-Base interactions energy: -497.397 where: short stacking energy: -211.448 Base-Backbone interact. energy: -0.028 local terms energy: -215.408061 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -695.548972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.548972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.752125 (E_RNA) where: Base-Base interactions energy: -471.455 where: short stacking energy: -199.920 Base-Backbone interact. energy: -0.093 local terms energy: -224.204381 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -63.986 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -673.556268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.556268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.715722 (E_RNA) where: Base-Base interactions energy: -463.734 where: short stacking energy: -198.401 Base-Backbone interact. energy: -0.410 local terms energy: -209.571280 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -64.090 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -669.940109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.940109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.107736 (E_RNA) where: Base-Base interactions energy: -464.382 where: short stacking energy: -192.366 Base-Backbone interact. energy: -0.746 local terms energy: -204.979945 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -63.042 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -628.942774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.942774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.453674 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -186.999 Base-Backbone interact. energy: -0.198 local terms energy: -185.799132 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -637.982535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.982535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.535357 (E_RNA) where: Base-Base interactions energy: -454.232 where: short stacking energy: -198.751 Base-Backbone interact. energy: -0.107 local terms energy: -184.196403 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -60.161 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -583.514186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.514186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.019262 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.509 local terms energy: -157.629457 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -599.052081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.019461 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -175.474 Base-Backbone interact. energy: -0.124 local terms energy: -163.832832 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -56.884 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -564.774286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.774286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.090853 (E_RNA) where: Base-Base interactions energy: -401.467 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.666 local terms energy: -162.957748 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -461.342273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.342273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.428460 (E_RNA) where: Base-Base interactions energy: -332.967 where: short stacking energy: -135.300 Base-Backbone interact. energy: -0.726 local terms energy: -138.735237 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 11.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -705.989523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.989523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.317063 (E_RNA) where: Base-Base interactions energy: -496.711 where: short stacking energy: -211.341 Base-Backbone interact. energy: 0.744 local terms energy: -210.349506 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -692.637782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.637782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.880428 (E_RNA) where: Base-Base interactions energy: -477.267 where: short stacking energy: -210.127 Base-Backbone interact. energy: 0.391 local terms energy: -216.004632 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -673.551635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.551635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.639180 (E_RNA) where: Base-Base interactions energy: -472.861 where: short stacking energy: -194.993 Base-Backbone interact. energy: -0.232 local terms energy: -200.545815 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -61.718 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -683.967832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.967832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.411540 (E_RNA) where: Base-Base interactions energy: -480.582 where: short stacking energy: -203.245 Base-Backbone interact. energy: -0.066 local terms energy: -203.763339 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -652.388411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.388411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.110989 (E_RNA) where: Base-Base interactions energy: -465.800 where: short stacking energy: -179.190 Base-Backbone interact. energy: -0.270 local terms energy: -187.040961 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -646.425330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.425330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.806971 (E_RNA) where: Base-Base interactions energy: -457.819 where: short stacking energy: -183.210 Base-Backbone interact. energy: -0.126 local terms energy: -188.861385 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -57.931 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -637.416666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.416666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.316549 (E_RNA) where: Base-Base interactions energy: -459.385 where: short stacking energy: -187.083 Base-Backbone interact. energy: -0.542 local terms energy: -178.389397 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -54.614 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -594.148125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.148125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.034373 (E_RNA) where: Base-Base interactions energy: -418.890 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.286 local terms energy: -175.858544 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -588.868714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.250018 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.236 local terms energy: -170.907585 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -466.108017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.108017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.431849 (E_RNA) where: Base-Base interactions energy: -339.303 where: short stacking energy: -144.026 Base-Backbone interact. energy: 4.960 local terms energy: -144.088398 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 12.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -708.957188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.957188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.001691 (E_RNA) where: Base-Base interactions energy: -503.514 where: short stacking energy: -217.346 Base-Backbone interact. energy: -0.145 local terms energy: -206.342992 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -694.452288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.452288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.744138 (E_RNA) where: Base-Base interactions energy: -479.419 where: short stacking energy: -202.793 Base-Backbone interact. energy: -0.008 local terms energy: -215.317005 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -688.519412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.519412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.939264 (E_RNA) where: Base-Base interactions energy: -482.514 where: short stacking energy: -208.420 Base-Backbone interact. energy: -1.905 local terms energy: -204.520218 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -61.444 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -668.192682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.192682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.388914 (E_RNA) where: Base-Base interactions energy: -470.772 where: short stacking energy: -195.186 Base-Backbone interact. energy: -0.050 local terms energy: -198.566976 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -662.387047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.387047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.704782 (E_RNA) where: Base-Base interactions energy: -465.160 where: short stacking energy: -197.969 Base-Backbone interact. energy: 0.669 local terms energy: -198.213365 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -634.400978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.400978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.297072 (E_RNA) where: Base-Base interactions energy: -448.775 where: short stacking energy: -184.335 Base-Backbone interact. energy: -0.113 local terms energy: -186.409530 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -61.697 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -628.556097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.556097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.428122 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -188.994 Base-Backbone interact. energy: -0.053 local terms energy: -185.814274 where: bonds (distance) C4'-P energy: -32.855 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -57.392 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -603.019225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062376 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.247 local terms energy: -178.086924 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -563.114795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.374043 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -153.174 Base-Backbone interact. energy: -1.117 local terms energy: -150.616820 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -437.952755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.952755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.063316 (E_RNA) where: Base-Base interactions energy: -307.544 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.363 local terms energy: -137.156277 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -711.081045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.081045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.250047 (E_RNA) where: Base-Base interactions energy: -507.416 where: short stacking energy: -204.149 Base-Backbone interact. energy: 0.745 local terms energy: -204.579206 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -690.056631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.056631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.445858 (E_RNA) where: Base-Base interactions energy: -483.372 where: short stacking energy: -200.599 Base-Backbone interact. energy: -0.365 local terms energy: -206.708573 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -693.264356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.264356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.690345 (E_RNA) where: Base-Base interactions energy: -489.185 where: short stacking energy: -203.203 Base-Backbone interact. energy: -0.022 local terms energy: -204.482894 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -67.010 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -671.946633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.946633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.294157 (E_RNA) where: Base-Base interactions energy: -477.877 where: short stacking energy: -191.162 Base-Backbone interact. energy: -0.465 local terms energy: -193.951782 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -60.593 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -675.583986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.583986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.818218 (E_RNA) where: Base-Base interactions energy: -461.075 where: short stacking energy: -192.642 Base-Backbone interact. energy: -0.069 local terms energy: -214.674153 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -641.934908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.934908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.286828 (E_RNA) where: Base-Base interactions energy: -449.149 where: short stacking energy: -187.500 Base-Backbone interact. energy: -0.149 local terms energy: -193.988428 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -35.541 flat angles C4'-P-C4' energy: -40.677 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -596.339610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.548855 (E_RNA) where: Base-Base interactions energy: -421.182 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.281 local terms energy: -176.085900 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -602.748267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.748267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353412 (E_RNA) where: Base-Base interactions energy: -422.662 where: short stacking energy: -173.113 Base-Backbone interact. energy: -0.026 local terms energy: -180.664894 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -571.286951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.851033 (E_RNA) where: Base-Base interactions energy: -410.184 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.198 local terms energy: -161.468350 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -42.719 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -466.007467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.007467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.686611 (E_RNA) where: Base-Base interactions energy: -351.131 where: short stacking energy: -132.734 Base-Backbone interact. energy: -0.009 local terms energy: -122.547124 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -698.386860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.386860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.860417 (E_RNA) where: Base-Base interactions energy: -490.320 where: short stacking energy: -211.854 Base-Backbone interact. energy: -0.183 local terms energy: -208.357765 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -687.002887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.002887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.264232 (E_RNA) where: Base-Base interactions energy: -484.691 where: short stacking energy: -208.523 Base-Backbone interact. energy: 0.278 local terms energy: -202.850591 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -680.427543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.427543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.864469 (E_RNA) where: Base-Base interactions energy: -472.577 where: short stacking energy: -193.075 Base-Backbone interact. energy: -0.028 local terms energy: -209.259020 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -65.484 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -677.825756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.825756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.475191 (E_RNA) where: Base-Base interactions energy: -486.778 where: short stacking energy: -202.471 Base-Backbone interact. energy: -0.354 local terms energy: -191.343938 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -66.973 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -667.656780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.656780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.010465 (E_RNA) where: Base-Base interactions energy: -467.451 where: short stacking energy: -192.125 Base-Backbone interact. energy: -0.099 local terms energy: -200.460503 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -662.444756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.444756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.238685 (E_RNA) where: Base-Base interactions energy: -465.033 where: short stacking energy: -196.980 Base-Backbone interact. energy: -0.300 local terms energy: -197.906503 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -60.668 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -588.203728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.203728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636773 (E_RNA) where: Base-Base interactions energy: -401.202 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.260 local terms energy: -187.174474 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -626.403932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.403932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.606120 (E_RNA) where: Base-Base interactions energy: -454.663 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.653 local terms energy: -171.289822 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -556.240571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.240571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.487861 (E_RNA) where: Base-Base interactions energy: -394.265 where: short stacking energy: -156.479 Base-Backbone interact. energy: 1.865 local terms energy: -164.088234 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -426.936898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.936898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.499330 (E_RNA) where: Base-Base interactions energy: -306.696 where: short stacking energy: -105.568 Base-Backbone interact. energy: 0.100 local terms energy: -124.902578 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -712.814392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.814392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.480502 (E_RNA) where: Base-Base interactions energy: -491.012 where: short stacking energy: -219.972 Base-Backbone interact. energy: -1.116 local terms energy: -221.352650 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -41.931 flat angles C4'-P-C4' energy: -46.591 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -67.857 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -702.906251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.906251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.098124 (E_RNA) where: Base-Base interactions energy: -494.603 where: short stacking energy: -210.379 Base-Backbone interact. energy: -0.036 local terms energy: -208.458944 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -64.068 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -688.170603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.170603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.507753 (E_RNA) where: Base-Base interactions energy: -479.087 where: short stacking energy: -201.170 Base-Backbone interact. energy: -0.001 local terms energy: -209.419165 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -30.105 tors. eta vs tors. theta energy: -66.444 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -688.441122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.441122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.530534 (E_RNA) where: Base-Base interactions energy: -483.727 where: short stacking energy: -208.344 Base-Backbone interact. energy: -0.169 local terms energy: -204.634841 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -64.357 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -650.242961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.242961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.350589 (E_RNA) where: Base-Base interactions energy: -457.385 where: short stacking energy: -199.176 Base-Backbone interact. energy: -0.609 local terms energy: -193.356075 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -57.846 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -645.983282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.983282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.182596 (E_RNA) where: Base-Base interactions energy: -446.898 where: short stacking energy: -186.897 Base-Backbone interact. energy: -1.198 local terms energy: -198.086938 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -635.890828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.890828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.461028 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -171.178 Base-Backbone interact. energy: -0.358 local terms energy: -196.025232 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -580.537859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.537859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.793475 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.317 local terms energy: -166.398794 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -586.642758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.642758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.156374 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.641 local terms energy: -166.988292 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -458.477598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.477598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.532545 (E_RNA) where: Base-Base interactions energy: -316.582 where: short stacking energy: -123.300 Base-Backbone interact. energy: 0.232 local terms energy: -149.182656 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -36.951 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -32.613 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -704.836315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.836315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.248117 (E_RNA) where: Base-Base interactions energy: -500.324 where: short stacking energy: -206.512 Base-Backbone interact. energy: -0.174 local terms energy: -204.750412 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -62.275 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -698.137531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.137531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.302443 (E_RNA) where: Base-Base interactions energy: -495.368 where: short stacking energy: -216.078 Base-Backbone interact. energy: -0.024 local terms energy: -202.910505 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -682.959312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.959312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.816133 (E_RNA) where: Base-Base interactions energy: -475.081 where: short stacking energy: -192.955 Base-Backbone interact. energy: 0.227 local terms energy: -208.962358 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -61.101 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -676.172693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.172693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.404231 (E_RNA) where: Base-Base interactions energy: -472.185 where: short stacking energy: -199.995 Base-Backbone interact. energy: 0.286 local terms energy: -204.505490 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -64.965 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -643.063146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.063146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.223053 (E_RNA) where: Base-Base interactions energy: -455.288 where: short stacking energy: -192.143 Base-Backbone interact. energy: -1.321 local terms energy: -187.613718 where: bonds (distance) C4'-P energy: -30.878 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -651.537960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.537960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.360485 (E_RNA) where: Base-Base interactions energy: -465.989 where: short stacking energy: -194.430 Base-Backbone interact. energy: -1.091 local terms energy: -185.281192 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -59.496 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -604.096303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.096303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.637484 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.189 local terms energy: -181.282369 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -579.303095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.303095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374678 (E_RNA) where: Base-Base interactions energy: -402.185 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.184 local terms energy: -177.005895 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -563.732281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.967572 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.133 local terms energy: -160.650565 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -485.360496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.360496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.699504 (E_RNA) where: Base-Base interactions energy: -351.371 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.485 local terms energy: -139.843667 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -717.201066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.201066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.297931 (E_RNA) where: Base-Base interactions energy: -489.908 where: short stacking energy: -221.859 Base-Backbone interact. energy: -0.063 local terms energy: -227.326211 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -700.298177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.298177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.203099 (E_RNA) where: Base-Base interactions energy: -496.913 where: short stacking energy: -204.981 Base-Backbone interact. energy: -0.053 local terms energy: -204.236557 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -692.153250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.153250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.428453 (E_RNA) where: Base-Base interactions energy: -496.289 where: short stacking energy: -213.851 Base-Backbone interact. energy: -0.016 local terms energy: -196.124111 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -35.353 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -60.937 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -681.699045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.699045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.071773 (E_RNA) where: Base-Base interactions energy: -475.128 where: short stacking energy: -206.444 Base-Backbone interact. energy: -0.032 local terms energy: -206.911914 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -654.713752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.713752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.027700 (E_RNA) where: Base-Base interactions energy: -467.433 where: short stacking energy: -196.107 Base-Backbone interact. energy: -0.158 local terms energy: -187.436385 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -639.024670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.024670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.645204 (E_RNA) where: Base-Base interactions energy: -449.696 where: short stacking energy: -189.297 Base-Backbone interact. energy: -0.222 local terms energy: -189.727619 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -606.474186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.474186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.895609 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -178.528 Base-Backbone interact. energy: -0.099 local terms energy: -163.377250 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -38.422 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -565.117014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.117014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.482691 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -159.192 Base-Backbone interact. energy: 0.140 local terms energy: -155.158378 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -577.291818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.291818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.601840 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -169.732 Base-Backbone interact. energy: -0.149 local terms energy: -150.716723 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -488.577050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.005376 (E_RNA) where: Base-Base interactions energy: -351.754 where: short stacking energy: -131.349 Base-Backbone interact. energy: -0.850 local terms energy: -140.400799 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -704.579005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.579005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.312532 (E_RNA) where: Base-Base interactions energy: -500.911 where: short stacking energy: -201.317 Base-Backbone interact. energy: -0.045 local terms energy: -204.356364 where: bonds (distance) C4'-P energy: -36.010 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -40.629 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -62.398 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -706.599612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.599612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.052979 (E_RNA) where: Base-Base interactions energy: -492.331 where: short stacking energy: -212.019 Base-Backbone interact. energy: -0.023 local terms energy: -214.699162 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -63.333 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -682.230932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.230932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.540107 (E_RNA) where: Base-Base interactions energy: -487.626 where: short stacking energy: -195.139 Base-Backbone interact. energy: 0.077 local terms energy: -194.991043 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -57.901 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -670.682666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.682666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.812529 (E_RNA) where: Base-Base interactions energy: -470.992 where: short stacking energy: -190.183 Base-Backbone interact. energy: -0.024 local terms energy: -200.796239 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -40.090 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -656.948563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.948563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.279930 (E_RNA) where: Base-Base interactions energy: -460.505 where: short stacking energy: -195.231 Base-Backbone interact. energy: -0.091 local terms energy: -196.684330 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -647.172030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.172030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.299615 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -186.969 Base-Backbone interact. energy: -0.193 local terms energy: -188.543078 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -603.909635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.909635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065368 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.802 local terms energy: -180.072025 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -602.606036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.606036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.741912 (E_RNA) where: Base-Base interactions energy: -430.633 where: short stacking energy: -174.384 Base-Backbone interact. energy: 0.727 local terms energy: -172.835688 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -54.422 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -561.417517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.417517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.039763 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -163.259 Base-Backbone interact. energy: -1.080 local terms energy: -158.873830 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -471.273384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.273384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.304727 (E_RNA) where: Base-Base interactions energy: -339.943 where: short stacking energy: -110.451 Base-Backbone interact. energy: 0.616 local terms energy: -135.977624 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -714.698943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.698943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.498931 (E_RNA) where: Base-Base interactions energy: -505.086 where: short stacking energy: -206.825 Base-Backbone interact. energy: -0.013 local terms energy: -210.399480 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -34.802 flat angles C4'-P-C4' energy: -47.165 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -706.905273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.905273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.538048 (E_RNA) where: Base-Base interactions energy: -504.542 where: short stacking energy: -204.876 Base-Backbone interact. energy: -0.008 local terms energy: -202.987989 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -691.330356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.330356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.672272 (E_RNA) where: Base-Base interactions energy: -486.649 where: short stacking energy: -200.567 Base-Backbone interact. energy: 0.267 local terms energy: -205.289438 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -64.448 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -690.761449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.761449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.003081 (E_RNA) where: Base-Base interactions energy: -491.392 where: short stacking energy: -201.956 Base-Backbone interact. energy: -0.640 local terms energy: -198.971558 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -38.246 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -656.327746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.327746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.435699 (E_RNA) where: Base-Base interactions energy: -470.447 where: short stacking energy: -195.424 Base-Backbone interact. energy: -0.254 local terms energy: -185.734618 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -57.414 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -643.498011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.498011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.089286 (E_RNA) where: Base-Base interactions energy: -459.709 where: short stacking energy: -191.821 Base-Backbone interact. energy: -0.335 local terms energy: -184.044707 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -57.384 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -618.788202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.788202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.240522 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -182.137 Base-Backbone interact. energy: -0.168 local terms energy: -181.346407 where: bonds (distance) C4'-P energy: -32.294 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -38.923 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -604.116664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.116664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507028 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.153 local terms energy: -179.684088 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -586.551889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.551889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748683 (E_RNA) where: Base-Base interactions energy: -421.439 where: short stacking energy: -172.922 Base-Backbone interact. energy: -0.081 local terms energy: -166.228885 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -455.313563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.313563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.044881 (E_RNA) where: Base-Base interactions energy: -334.829 where: short stacking energy: -132.769 Base-Backbone interact. energy: 0.403 local terms energy: -126.619028 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 5.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -725.560350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.560350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.952052 (E_RNA) where: Base-Base interactions energy: -511.011 where: short stacking energy: -212.447 Base-Backbone interact. energy: -0.128 local terms energy: -214.812488 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -699.657362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.657362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.659037 (E_RNA) where: Base-Base interactions energy: -492.492 where: short stacking energy: -204.227 Base-Backbone interact. energy: 0.035 local terms energy: -207.201311 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -691.816819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.816819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.035807 (E_RNA) where: Base-Base interactions energy: -481.089 where: short stacking energy: -201.196 Base-Backbone interact. energy: -0.055 local terms energy: -210.891329 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -672.837369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.837369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.157616 (E_RNA) where: Base-Base interactions energy: -475.016 where: short stacking energy: -191.505 Base-Backbone interact. energy: -0.072 local terms energy: -198.069805 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -58.340 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -676.832432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.832432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.238084 (E_RNA) where: Base-Base interactions energy: -474.706 where: short stacking energy: -195.534 Base-Backbone interact. energy: -0.004 local terms energy: -202.528717 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -61.804 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -659.403812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.403812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.766631 (E_RNA) where: Base-Base interactions energy: -463.134 where: short stacking energy: -196.749 Base-Backbone interact. energy: -0.014 local terms energy: -196.618370 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -65.622 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -634.255880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.255880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.786878 (E_RNA) where: Base-Base interactions energy: -456.228 where: short stacking energy: -171.266 Base-Backbone interact. energy: -1.627 local terms energy: -176.931632 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -34.507 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -605.170839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.170839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.668807 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -178.823 Base-Backbone interact. energy: -0.241 local terms energy: -180.469615 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -563.349423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.349423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.216703 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -148.314 Base-Backbone interact. energy: -0.272 local terms energy: -153.442873 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -450.022059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.022059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.675222 (E_RNA) where: Base-Base interactions energy: -326.756 where: short stacking energy: -124.762 Base-Backbone interact. energy: 0.094 local terms energy: -128.012975 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -24.801 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -703.482806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.482806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.760000 (E_RNA) where: Base-Base interactions energy: -502.975 where: short stacking energy: -217.194 Base-Backbone interact. energy: -0.012 local terms energy: -200.773275 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -701.771321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.771321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.288645 (E_RNA) where: Base-Base interactions energy: -488.986 where: short stacking energy: -203.340 Base-Backbone interact. energy: 0.065 local terms energy: -213.368332 where: bonds (distance) C4'-P energy: -37.048 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -65.569 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -687.687647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.687647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.112488 (E_RNA) where: Base-Base interactions energy: -498.378 where: short stacking energy: -206.934 Base-Backbone interact. energy: 1.035 local terms energy: -190.769399 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -60.600 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -673.588413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.588413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.713848 (E_RNA) where: Base-Base interactions energy: -477.961 where: short stacking energy: -209.987 Base-Backbone interact. energy: -1.682 local terms energy: -194.070839 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -669.061326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.061326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.551858 (E_RNA) where: Base-Base interactions energy: -468.019 where: short stacking energy: -205.339 Base-Backbone interact. energy: -0.012 local terms energy: -201.521354 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -64.575 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -641.963495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.963495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.042623 (E_RNA) where: Base-Base interactions energy: -451.144 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.372 local terms energy: -190.526786 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -39.410 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -53.042 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -635.245013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.245013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.817055 (E_RNA) where: Base-Base interactions energy: -442.404 where: short stacking energy: -183.562 Base-Backbone interact. energy: 0.766 local terms energy: -194.179514 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -605.084688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.084688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.567545 (E_RNA) where: Base-Base interactions energy: -427.866 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.993 local terms energy: -176.708846 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -558.822359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.822359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.199553 (E_RNA) where: Base-Base interactions energy: -402.907 where: short stacking energy: -160.354 Base-Backbone interact. energy: -1.451 local terms energy: -154.842132 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -453.434440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.434440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.086891 (E_RNA) where: Base-Base interactions energy: -325.008 where: short stacking energy: -121.917 Base-Backbone interact. energy: -0.514 local terms energy: -133.564440 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -711.521020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.521020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.215159 (E_RNA) where: Base-Base interactions energy: -492.233 where: short stacking energy: -206.138 Base-Backbone interact. energy: -0.039 local terms energy: -219.942863 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -688.903633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.903633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.106626 (E_RNA) where: Base-Base interactions energy: -483.639 where: short stacking energy: -198.743 Base-Backbone interact. energy: -0.543 local terms energy: -204.924906 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -44.049 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -67.545 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -687.616430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.616430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.780281 (E_RNA) where: Base-Base interactions energy: -485.959 where: short stacking energy: -204.705 Base-Backbone interact. energy: -0.200 local terms energy: -201.621210 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -67.549 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -676.636466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.636466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.769111 (E_RNA) where: Base-Base interactions energy: -465.687 where: short stacking energy: -190.449 Base-Backbone interact. energy: -0.242 local terms energy: -210.840661 where: bonds (distance) C4'-P energy: -33.967 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -666.817536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.817536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.145596 (E_RNA) where: Base-Base interactions energy: -462.551 where: short stacking energy: -204.169 Base-Backbone interact. energy: -0.033 local terms energy: -204.562011 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -63.324 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -655.442903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.442903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.925112 (E_RNA) where: Base-Base interactions energy: -471.217 where: short stacking energy: -203.308 Base-Backbone interact. energy: -0.386 local terms energy: -184.321676 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -65.925 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -617.606592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.606592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.069337 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -183.982 Base-Backbone interact. energy: -0.369 local terms energy: -186.969217 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -62.659 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -623.420649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.420649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.083242 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -163.515 Base-Backbone interact. energy: 0.977 local terms energy: -200.483790 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -542.647984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.647984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101122 (E_RNA) where: Base-Base interactions energy: -380.141 where: short stacking energy: -144.006 Base-Backbone interact. energy: -0.467 local terms energy: -162.493521 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -506.793837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.793837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.572173 (E_RNA) where: Base-Base interactions energy: -362.376 where: short stacking energy: -143.854 Base-Backbone interact. energy: -0.837 local terms energy: -146.359371 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -711.767431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.767431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.979124 (E_RNA) where: Base-Base interactions energy: -493.302 where: short stacking energy: -204.389 Base-Backbone interact. energy: -0.016 local terms energy: -218.660651 where: bonds (distance) C4'-P energy: -39.442 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -702.871949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.871949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.751332 (E_RNA) where: Base-Base interactions energy: -507.271 where: short stacking energy: -203.084 Base-Backbone interact. energy: 1.127 local terms energy: -197.607851 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -58.624 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -684.832193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.832193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.763673 (E_RNA) where: Base-Base interactions energy: -473.076 where: short stacking energy: -201.186 Base-Backbone interact. energy: 0.377 local terms energy: -213.065233 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -59.400 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -674.051957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.051957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.298942 (E_RNA) where: Base-Base interactions energy: -477.619 where: short stacking energy: -199.443 Base-Backbone interact. energy: -0.040 local terms energy: -196.639433 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -668.187244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.187244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.204732 (E_RNA) where: Base-Base interactions energy: -479.054 where: short stacking energy: -199.983 Base-Backbone interact. energy: 1.287 local terms energy: -191.437187 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -635.611703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.611703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.301115 (E_RNA) where: Base-Base interactions energy: -434.359 where: short stacking energy: -187.733 Base-Backbone interact. energy: -0.165 local terms energy: -201.776889 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -643.832436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.832436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.448959 (E_RNA) where: Base-Base interactions energy: -456.306 where: short stacking energy: -188.465 Base-Backbone interact. energy: -0.455 local terms energy: -187.687457 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -593.575860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.575860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.871368 (E_RNA) where: Base-Base interactions energy: -415.011 where: short stacking energy: -170.483 Base-Backbone interact. energy: 0.571 local terms energy: -179.430984 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -539.725590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.725590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.662223 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.608 local terms energy: -155.267847 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -563.738412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052560 (E_RNA) where: Base-Base interactions energy: -391.457 where: short stacking energy: -152.933 Base-Backbone interact. energy: 0.636 local terms energy: -173.231797 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -39.002 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -704.557897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.557897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.604430 (E_RNA) where: Base-Base interactions energy: -493.490 where: short stacking energy: -208.338 Base-Backbone interact. energy: 0.145 local terms energy: -211.258712 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -36.121 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -65.079 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -701.659224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.659224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.075936 (E_RNA) where: Base-Base interactions energy: -491.374 where: short stacking energy: -205.236 Base-Backbone interact. energy: -0.003 local terms energy: -210.699114 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -64.436 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -680.420198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.420198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.739857 (E_RNA) where: Base-Base interactions energy: -493.214 where: short stacking energy: -195.375 Base-Backbone interact. energy: -1.017 local terms energy: -186.508550 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -675.660994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.660994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.141724 (E_RNA) where: Base-Base interactions energy: -473.317 where: short stacking energy: -204.088 Base-Backbone interact. energy: -0.008 local terms energy: -202.816233 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -38.439 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -66.380 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -668.298809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.298809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.861530 (E_RNA) where: Base-Base interactions energy: -468.757 where: short stacking energy: -187.291 Base-Backbone interact. energy: -0.692 local terms energy: -199.412004 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -54.635 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -639.043897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.043897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.282422 (E_RNA) where: Base-Base interactions energy: -456.509 where: short stacking energy: -188.091 Base-Backbone interact. energy: -0.077 local terms energy: -182.696138 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -635.994230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.994230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.297701 (E_RNA) where: Base-Base interactions energy: -458.977 where: short stacking energy: -194.999 Base-Backbone interact. energy: 2.125 local terms energy: -179.446108 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -34.898 flat angles C4'-P-C4' energy: -39.105 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -55.061 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -637.698592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.698592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.303661 (E_RNA) where: Base-Base interactions energy: -459.151 where: short stacking energy: -193.345 Base-Backbone interact. energy: -0.173 local terms energy: -178.979948 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -533.542326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.542326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507789 (E_RNA) where: Base-Base interactions energy: -361.654 where: short stacking energy: -130.639 Base-Backbone interact. energy: -1.484 local terms energy: -176.369303 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -565.212698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.544569 (E_RNA) where: Base-Base interactions energy: -410.098 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.445 local terms energy: -155.001700 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -700.272139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.272139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.555836 (E_RNA) where: Base-Base interactions energy: -493.442 where: short stacking energy: -196.680 Base-Backbone interact. energy: 2.075 local terms energy: -209.189139 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -705.019112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.019112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.228886 (E_RNA) where: Base-Base interactions energy: -494.445 where: short stacking energy: -203.638 Base-Backbone interact. energy: -0.637 local terms energy: -210.147107 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -683.664361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.664361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.787930 (E_RNA) where: Base-Base interactions energy: -477.310 where: short stacking energy: -202.330 Base-Backbone interact. energy: -0.050 local terms energy: -206.428272 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -667.065891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.065891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.197109 (E_RNA) where: Base-Base interactions energy: -477.853 where: short stacking energy: -193.112 Base-Backbone interact. energy: -1.169 local terms energy: -188.175604 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -56.265 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -640.930241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.930241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.182627 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -188.573 Base-Backbone interact. energy: -0.790 local terms energy: -195.477107 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -58.600 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -652.049444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.049444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.398440 (E_RNA) where: Base-Base interactions energy: -462.269 where: short stacking energy: -189.755 Base-Backbone interact. energy: 1.506 local terms energy: -191.635616 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -57.407 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -631.980011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.980011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.487174 (E_RNA) where: Base-Base interactions energy: -452.124 where: short stacking energy: -189.337 Base-Backbone interact. energy: -0.164 local terms energy: -180.198971 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -599.558469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.558469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392176 (E_RNA) where: Base-Base interactions energy: -411.783 where: short stacking energy: -177.436 Base-Backbone interact. energy: -0.225 local terms energy: -188.384301 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -54.048 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -579.285753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.285753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.785319 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.259 local terms energy: -170.199899 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -38.299 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -523.491792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.491792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.670346 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.523 local terms energy: -165.271829 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -704.216931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.216931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.441916 (E_RNA) where: Base-Base interactions energy: -490.938 where: short stacking energy: -217.018 Base-Backbone interact. energy: -0.307 local terms energy: -213.197487 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -40.918 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -692.788430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.788430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.098320 (E_RNA) where: Base-Base interactions energy: -472.269 where: short stacking energy: -199.908 Base-Backbone interact. energy: -0.065 local terms energy: -220.764226 where: bonds (distance) C4'-P energy: -42.647 bonds (distance) P-C4' energy: -35.283 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -63.297 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -685.589968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.589968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.675416 (E_RNA) where: Base-Base interactions energy: -480.281 where: short stacking energy: -207.176 Base-Backbone interact. energy: -0.890 local terms energy: -204.504279 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -39.536 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -659.709081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.709081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.520214 (E_RNA) where: Base-Base interactions energy: -462.544 where: short stacking energy: -197.359 Base-Backbone interact. energy: -0.640 local terms energy: -197.335983 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -666.667638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.667638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.963881 (E_RNA) where: Base-Base interactions energy: -459.693 where: short stacking energy: -192.098 Base-Backbone interact. energy: -1.166 local terms energy: -206.105375 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -63.559 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -641.267675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.267675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.440467 (E_RNA) where: Base-Base interactions energy: -454.111 where: short stacking energy: -182.607 Base-Backbone interact. energy: -0.779 local terms energy: -186.550380 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -35.390 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -635.852685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.852685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.771424 (E_RNA) where: Base-Base interactions energy: -456.839 where: short stacking energy: -191.273 Base-Backbone interact. energy: -0.700 local terms energy: -179.232700 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -62.158 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -585.344282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825885 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.125 local terms energy: -178.659501 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -595.161300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.161300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.410352 (E_RNA) where: Base-Base interactions energy: -415.279 where: short stacking energy: -171.106 Base-Backbone interact. energy: -0.611 local terms energy: -179.520267 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -510.951553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.951553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.062811 (E_RNA) where: Base-Base interactions energy: -367.342 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.341 local terms energy: -151.379916 where: bonds (distance) C4'-P energy: -37.679 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -712.456811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.456811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.949817 (E_RNA) where: Base-Base interactions energy: -496.407 where: short stacking energy: -201.144 Base-Backbone interact. energy: -0.743 local terms energy: -215.799757 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -706.129533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.129533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.281332 (E_RNA) where: Base-Base interactions energy: -498.717 where: short stacking energy: -202.885 Base-Backbone interact. energy: -0.442 local terms energy: -207.122520 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -678.922703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.922703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.330424 (E_RNA) where: Base-Base interactions energy: -467.024 where: short stacking energy: -211.733 Base-Backbone interact. energy: -0.751 local terms energy: -211.555528 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -679.897520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.897520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.233621 (E_RNA) where: Base-Base interactions energy: -469.262 where: short stacking energy: -203.950 Base-Backbone interact. energy: -0.100 local terms energy: -210.871414 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -63.356 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -653.925677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.925677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.122583 (E_RNA) where: Base-Base interactions energy: -449.304 where: short stacking energy: -190.068 Base-Backbone interact. energy: -0.130 local terms energy: -204.688624 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -655.714986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.714986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.040067 (E_RNA) where: Base-Base interactions energy: -470.250 where: short stacking energy: -187.319 Base-Backbone interact. energy: -0.320 local terms energy: -185.470186 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -54.597 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -644.536877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.536877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.649798 (E_RNA) where: Base-Base interactions energy: -454.952 where: short stacking energy: -193.926 Base-Backbone interact. energy: -0.482 local terms energy: -190.215296 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -56.971 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -606.664963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.664963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.276238 (E_RNA) where: Base-Base interactions energy: -430.726 where: short stacking energy: -182.116 Base-Backbone interact. energy: -0.229 local terms energy: -176.321480 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -603.475055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.734527 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -180.559 Base-Backbone interact. energy: -0.344 local terms energy: -174.557378 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -505.645862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.645862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.488974 (E_RNA) where: Base-Base interactions energy: -369.134 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.846 local terms energy: -138.508339 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -708.832580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.832580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.905580 (E_RNA) where: Base-Base interactions energy: -487.093 where: short stacking energy: -214.443 Base-Backbone interact. energy: -0.318 local terms energy: -221.494468 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -62.708 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -696.209188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.209188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.398045 (E_RNA) where: Base-Base interactions energy: -494.528 where: short stacking energy: -198.237 Base-Backbone interact. energy: -0.715 local terms energy: -201.155466 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -64.390 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -676.615755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.615755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.687564 (E_RNA) where: Base-Base interactions energy: -481.821 where: short stacking energy: -202.333 Base-Backbone interact. energy: -0.126 local terms energy: -194.740562 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -38.652 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -61.495 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -671.397799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.397799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.848754 (E_RNA) where: Base-Base interactions energy: -469.876 where: short stacking energy: -210.548 Base-Backbone interact. energy: -0.006 local terms energy: -201.966685 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -64.193 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -662.878573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.878573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.661212 (E_RNA) where: Base-Base interactions energy: -459.162 where: short stacking energy: -184.699 Base-Backbone interact. energy: -0.705 local terms energy: -203.794930 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -57.875 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -656.025548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.025548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.331543 (E_RNA) where: Base-Base interactions energy: -457.533 where: short stacking energy: -204.498 Base-Backbone interact. energy: -0.045 local terms energy: -198.753774 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -64.694 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -627.292558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.292558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.703386 (E_RNA) where: Base-Base interactions energy: -458.072 where: short stacking energy: -191.899 Base-Backbone interact. energy: -0.101 local terms energy: -169.530008 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -58.021 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -605.456482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.456482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.729125 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.020 local terms energy: -178.617487 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -591.780007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.780007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.280311 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.166 local terms energy: -168.894177 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -475.053655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.053655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.360553 (E_RNA) where: Base-Base interactions energy: -346.626 where: short stacking energy: -144.256 Base-Backbone interact. energy: -1.844 local terms energy: -129.889756 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -712.932220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.932220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.302972 (E_RNA) where: Base-Base interactions energy: -499.657 where: short stacking energy: -208.578 Base-Backbone interact. energy: -0.028 local terms energy: -213.617824 where: bonds (distance) C4'-P energy: -36.974 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -44.762 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -693.594316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.594316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.339638 (E_RNA) where: Base-Base interactions energy: -488.506 where: short stacking energy: -201.122 Base-Backbone interact. energy: -0.177 local terms energy: -205.656945 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -684.995054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.995054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.187797 (E_RNA) where: Base-Base interactions energy: -490.017 where: short stacking energy: -206.182 Base-Backbone interact. energy: 3.270 local terms energy: -198.441021 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -64.224 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -640.431459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.431459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.803191 (E_RNA) where: Base-Base interactions energy: -448.233 where: short stacking energy: -179.805 Base-Backbone interact. energy: -0.037 local terms energy: -192.533396 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -651.141545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.141545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.301684 (E_RNA) where: Base-Base interactions energy: -462.338 where: short stacking energy: -192.508 Base-Backbone interact. energy: -0.083 local terms energy: -188.881156 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -61.784 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -650.540313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.540313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.697132 (E_RNA) where: Base-Base interactions energy: -448.783 where: short stacking energy: -185.260 Base-Backbone interact. energy: -0.008 local terms energy: -201.906472 where: bonds (distance) C4'-P energy: -38.453 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -628.952547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.952547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.728680 (E_RNA) where: Base-Base interactions energy: -437.373 where: short stacking energy: -181.183 Base-Backbone interact. energy: -0.328 local terms energy: -192.027686 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -609.400864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.400864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.895849 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -178.128 Base-Backbone interact. energy: 2.138 local terms energy: -179.546109 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -613.978757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.978757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.662739 (E_RNA) where: Base-Base interactions energy: -470.276 where: short stacking energy: -189.452 Base-Backbone interact. energy: 0.578 local terms energy: -144.964706 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -57.783 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -488.124525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.124525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.235057 (E_RNA) where: Base-Base interactions energy: -372.031 where: short stacking energy: -139.529 Base-Backbone interact. energy: -0.134 local terms energy: -118.070060 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -710.644348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.644348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.213643 (E_RNA) where: Base-Base interactions energy: -502.504 where: short stacking energy: -217.924 Base-Backbone interact. energy: -0.033 local terms energy: -208.676684 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -65.231 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -701.988598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.988598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.331657 (E_RNA) where: Base-Base interactions energy: -491.552 where: short stacking energy: -218.755 Base-Backbone interact. energy: -0.025 local terms energy: -210.754716 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -695.919988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.919988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.500356 (E_RNA) where: Base-Base interactions energy: -493.295 where: short stacking energy: -201.454 Base-Backbone interact. energy: -1.066 local terms energy: -202.138840 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -66.498 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -677.097178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.097178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.245383 (E_RNA) where: Base-Base interactions energy: -473.335 where: short stacking energy: -202.877 Base-Backbone interact. energy: -0.120 local terms energy: -203.790237 where: bonds (distance) C4'-P energy: -34.133 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -62.401 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -660.139580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.139580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.269314 (E_RNA) where: Base-Base interactions energy: -461.459 where: short stacking energy: -196.143 Base-Backbone interact. energy: 1.680 local terms energy: -200.490156 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -28.480 tors. eta vs tors. theta energy: -60.424 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -642.439107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.439107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.879879 (E_RNA) where: Base-Base interactions energy: -447.606 where: short stacking energy: -186.788 Base-Backbone interact. energy: -0.038 local terms energy: -195.235626 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -57.837 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -644.683019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.683019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.250438 (E_RNA) where: Base-Base interactions energy: -449.132 where: short stacking energy: -185.378 Base-Backbone interact. energy: -0.075 local terms energy: -196.043130 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -610.227516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.227516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.659578 (E_RNA) where: Base-Base interactions energy: -433.942 where: short stacking energy: -184.223 Base-Backbone interact. energy: 1.151 local terms energy: -177.869096 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -52.666 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -594.367635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.367635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.701971 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.474 local terms energy: -164.892675 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -515.298919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.298919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.847456 (E_RNA) where: Base-Base interactions energy: -367.573 where: short stacking energy: -149.201 Base-Backbone interact. energy: 2.575 local terms energy: -150.849678 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -42.153 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -709.655456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.655456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.318204 (E_RNA) where: Base-Base interactions energy: -502.884 where: short stacking energy: -201.858 Base-Backbone interact. energy: -0.315 local terms energy: -207.119354 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -709.363188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.363188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.509446 (E_RNA) where: Base-Base interactions energy: -497.509 where: short stacking energy: -211.040 Base-Backbone interact. energy: -0.738 local terms energy: -211.262426 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -67.416 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -689.564094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.564094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.109813 (E_RNA) where: Base-Base interactions energy: -493.572 where: short stacking energy: -208.192 Base-Backbone interact. energy: -0.333 local terms energy: -196.204505 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -666.481686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.481686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.155260 (E_RNA) where: Base-Base interactions energy: -472.043 where: short stacking energy: -191.134 Base-Backbone interact. energy: -1.994 local terms energy: -193.118087 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -54.979 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -657.260399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.260399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.635167 (E_RNA) where: Base-Base interactions energy: -469.941 where: short stacking energy: -188.692 Base-Backbone interact. energy: 1.422 local terms energy: -189.116017 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -638.781235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.781235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.815592 (E_RNA) where: Base-Base interactions energy: -459.706 where: short stacking energy: -180.485 Base-Backbone interact. energy: -0.373 local terms energy: -178.737371 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -35.777 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -57.246 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -632.762596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.762596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.869753 (E_RNA) where: Base-Base interactions energy: -451.196 where: short stacking energy: -182.138 Base-Backbone interact. energy: -0.432 local terms energy: -181.241896 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -58.426 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -617.700114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.700114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.998039 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -180.077 Base-Backbone interact. energy: -0.675 local terms energy: -181.630502 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -30.110 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -590.906643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262968 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -168.113 Base-Backbone interact. energy: -1.042 local terms energy: -168.623662 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -530.849631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.849631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.267855 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.921 local terms energy: -155.265764 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -705.463723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.463723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.619185 (E_RNA) where: Base-Base interactions energy: -491.902 where: short stacking energy: -202.868 Base-Backbone interact. energy: -0.090 local terms energy: -213.627333 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -64.046 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -700.877717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.877717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.071596 (E_RNA) where: Base-Base interactions energy: -499.254 where: short stacking energy: -204.559 Base-Backbone interact. energy: -0.473 local terms energy: -201.345153 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -63.804 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -698.178780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.178780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.448240 (E_RNA) where: Base-Base interactions energy: -487.562 where: short stacking energy: -210.951 Base-Backbone interact. energy: -0.049 local terms energy: -210.837136 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -69.840 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -685.241115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.241115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.776137 (E_RNA) where: Base-Base interactions energy: -479.593 where: short stacking energy: -208.612 Base-Backbone interact. energy: -0.047 local terms energy: -206.135796 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -66.284 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -637.357044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.357044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.512052 (E_RNA) where: Base-Base interactions energy: -443.225 where: short stacking energy: -180.124 Base-Backbone interact. energy: 2.845 local terms energy: -197.132310 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -39.800 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -649.847271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.847271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.316012 (E_RNA) where: Base-Base interactions energy: -460.300 where: short stacking energy: -190.454 Base-Backbone interact. energy: -0.199 local terms energy: -189.816862 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -628.063292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.063292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.733297 (E_RNA) where: Base-Base interactions energy: -453.580 where: short stacking energy: -191.023 Base-Backbone interact. energy: 3.322 local terms energy: -178.476010 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -612.288697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.288697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.803586 (E_RNA) where: Base-Base interactions energy: -444.328 where: short stacking energy: -175.791 Base-Backbone interact. energy: -0.254 local terms energy: -168.221602 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -591.544277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.544277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.511110 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.108 local terms energy: -164.893228 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -499.418201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.418201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.851313 (E_RNA) where: Base-Base interactions energy: -340.887 where: short stacking energy: -142.419 Base-Backbone interact. energy: -0.583 local terms energy: -163.381426 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -699.540667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.540667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.667679 (E_RNA) where: Base-Base interactions energy: -492.507 where: short stacking energy: -201.617 Base-Backbone interact. energy: 0.080 local terms energy: -207.241056 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -705.846731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.846731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.346679 (E_RNA) where: Base-Base interactions energy: -494.268 where: short stacking energy: -216.277 Base-Backbone interact. energy: -2.746 local terms energy: -209.332563 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -685.899174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.899174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.290192 (E_RNA) where: Base-Base interactions energy: -464.978 where: short stacking energy: -197.044 Base-Backbone interact. energy: -0.268 local terms energy: -221.043630 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -67.766 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -672.059258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.059258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.309253 (E_RNA) where: Base-Base interactions energy: -480.178 where: short stacking energy: -195.196 Base-Backbone interact. energy: -0.021 local terms energy: -192.110547 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -59.078 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -667.434187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.434187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.757327 (E_RNA) where: Base-Base interactions energy: -466.650 where: short stacking energy: -191.984 Base-Backbone interact. energy: -0.318 local terms energy: -200.789122 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -56.316 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -627.991183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.991183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.234824 (E_RNA) where: Base-Base interactions energy: -446.262 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.800 local terms energy: -181.172475 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -638.099391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.099391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.474223 (E_RNA) where: Base-Base interactions energy: -450.348 where: short stacking energy: -191.617 Base-Backbone interact. energy: -0.085 local terms energy: -188.040332 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -64.341 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -609.570616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.570616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197359 (E_RNA) where: Base-Base interactions energy: -434.139 where: short stacking energy: -188.960 Base-Backbone interact. energy: -0.021 local terms energy: -176.037367 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -598.844894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.844894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117454 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -184.421 Base-Backbone interact. energy: -0.166 local terms energy: -165.019718 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -53.825 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -516.010071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.010071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.376359 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.839 local terms energy: -134.156479 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -706.360602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.360602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.091155 (E_RNA) where: Base-Base interactions energy: -498.627 where: short stacking energy: -202.513 Base-Backbone interact. energy: 0.468 local terms energy: -208.931671 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -695.927757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.927757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.143741 (E_RNA) where: Base-Base interactions energy: -490.975 where: short stacking energy: -210.981 Base-Backbone interact. energy: -0.030 local terms energy: -205.139266 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -693.329301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.329301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.997070 (E_RNA) where: Base-Base interactions energy: -486.424 where: short stacking energy: -201.906 Base-Backbone interact. energy: -0.639 local terms energy: -206.933700 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -681.408939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.408939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.641816 (E_RNA) where: Base-Base interactions energy: -477.959 where: short stacking energy: -208.221 Base-Backbone interact. energy: -0.041 local terms energy: -203.641780 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -670.943219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.943219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.378267 (E_RNA) where: Base-Base interactions energy: -474.602 where: short stacking energy: -202.172 Base-Backbone interact. energy: -0.616 local terms energy: -196.161144 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -60.886 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -642.537003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.537003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.012695 (E_RNA) where: Base-Base interactions energy: -454.204 where: short stacking energy: -187.502 Base-Backbone interact. energy: -0.497 local terms energy: -188.312200 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -634.811725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.811725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.563635 (E_RNA) where: Base-Base interactions energy: -447.817 where: short stacking energy: -191.788 Base-Backbone interact. energy: -0.151 local terms energy: -187.596469 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -59.114 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -624.707903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.707903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.332653 (E_RNA) where: Base-Base interactions energy: -446.238 where: short stacking energy: -185.529 Base-Backbone interact. energy: -0.216 local terms energy: -178.878099 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -58.612 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -567.159460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.159460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.703778 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -157.795 Base-Backbone interact. energy: 0.117 local terms energy: -160.677714 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -45.882 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -540.694430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.694430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.301774 (E_RNA) where: Base-Base interactions energy: -376.894 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.219 local terms energy: -164.188650 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -713.854715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.854715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.274526 (E_RNA) where: Base-Base interactions energy: -496.756 where: short stacking energy: -208.668 Base-Backbone interact. energy: -1.029 local terms energy: -217.489394 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -69.443 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -701.746694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.746694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.930303 (E_RNA) where: Base-Base interactions energy: -490.912 where: short stacking energy: -198.499 Base-Backbone interact. energy: -0.330 local terms energy: -210.688735 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -694.496285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.496285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.755635 (E_RNA) where: Base-Base interactions energy: -488.157 where: short stacking energy: -198.811 Base-Backbone interact. energy: -0.734 local terms energy: -205.865236 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -666.956436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.956436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.228962 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -195.785 Base-Backbone interact. energy: -0.738 local terms energy: -199.108967 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -59.789 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -653.492433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.492433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.070511 (E_RNA) where: Base-Base interactions energy: -468.183 where: short stacking energy: -188.376 Base-Backbone interact. energy: -0.282 local terms energy: -185.604729 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -651.839417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.839417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.125428 (E_RNA) where: Base-Base interactions energy: -456.989 where: short stacking energy: -190.342 Base-Backbone interact. energy: -0.227 local terms energy: -194.908940 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -60.779 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -628.420029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.420029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.439476 (E_RNA) where: Base-Base interactions energy: -447.227 where: short stacking energy: -177.683 Base-Backbone interact. energy: -0.938 local terms energy: -181.274049 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -619.390082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.390082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.884002 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.032 local terms energy: -181.991318 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -545.654162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.654162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.740119 (E_RNA) where: Base-Base interactions energy: -380.622 where: short stacking energy: -141.113 Base-Backbone interact. energy: 0.084 local terms energy: -165.202107 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -41.215 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -589.425058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.425058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.638779 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -175.519 Base-Backbone interact. energy: -0.120 local terms energy: -160.973226 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -707.031670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.031670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.829325 (E_RNA) where: Base-Base interactions energy: -489.944 where: short stacking energy: -195.148 Base-Backbone interact. energy: 0.402 local terms energy: -218.287455 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -704.762477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.762477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.867542 (E_RNA) where: Base-Base interactions energy: -491.811 where: short stacking energy: -207.839 Base-Backbone interact. energy: -0.041 local terms energy: -213.015574 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: 0.105 (S_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: 67 Temperature: 1.000000 Total energy: -689.037865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.037865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.595747 (E_RNA) where: Base-Base interactions energy: -485.110 where: short stacking energy: -194.737 Base-Backbone interact. energy: 0.438 local terms energy: -204.923949 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -665.399436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.399436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.972366 (E_RNA) where: Base-Base interactions energy: -468.383 where: short stacking energy: -204.888 Base-Backbone interact. energy: -0.338 local terms energy: -197.251140 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -35.387 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -660.055557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.055557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.654223 (E_RNA) where: Base-Base interactions energy: -464.835 where: short stacking energy: -201.400 Base-Backbone interact. energy: -0.070 local terms energy: -195.748697 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -59.408 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -637.807118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.807118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.953434 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -185.012 Base-Backbone interact. energy: -0.098 local terms energy: -191.601471 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -61.345 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -614.911230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.911230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.309085 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -166.868 Base-Backbone interact. energy: -1.157 local terms energy: -188.089198 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -621.527343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.527343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.753174 (E_RNA) where: Base-Base interactions energy: -447.478 where: short stacking energy: -185.846 Base-Backbone interact. energy: -0.578 local terms energy: -173.697553 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -55.502 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -552.336412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.336412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.200755 (E_RNA) where: Base-Base interactions energy: -402.773 where: short stacking energy: -155.168 Base-Backbone interact. energy: -0.384 local terms energy: -150.043799 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -572.991885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.991885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849851 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.962 local terms energy: -164.869860 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -705.940668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.940668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.259722 (E_RNA) where: Base-Base interactions energy: -508.760 where: short stacking energy: -206.942 Base-Backbone interact. energy: -0.904 local terms energy: -196.595497 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -42.019 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -706.834707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.834707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.052460 (E_RNA) where: Base-Base interactions energy: -503.687 where: short stacking energy: -199.746 Base-Backbone interact. energy: -0.503 local terms energy: -202.861611 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -40.508 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -702.767046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.767046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.996302 (E_RNA) where: Base-Base interactions energy: -493.927 where: short stacking energy: -203.303 Base-Backbone interact. energy: -0.005 local terms energy: -209.063804 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -677.878988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.878988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.205954 (E_RNA) where: Base-Base interactions energy: -476.770 where: short stacking energy: -205.340 Base-Backbone interact. energy: -0.036 local terms energy: -201.399976 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -659.666606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.666606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.480771 (E_RNA) where: Base-Base interactions energy: -469.506 where: short stacking energy: -204.425 Base-Backbone interact. energy: -0.023 local terms energy: -190.951021 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -646.623092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.623092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.775247 (E_RNA) where: Base-Base interactions energy: -468.823 where: short stacking energy: -184.729 Base-Backbone interact. energy: -0.011 local terms energy: -177.941633 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -62.672 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -629.202848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.202848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.432363 (E_RNA) where: Base-Base interactions energy: -449.424 where: short stacking energy: -187.863 Base-Backbone interact. energy: -0.087 local terms energy: -179.921426 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -56.614 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -620.739255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.739255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.884845 (E_RNA) where: Base-Base interactions energy: -424.347 where: short stacking energy: -176.067 Base-Backbone interact. energy: -0.215 local terms energy: -196.322774 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -59.960 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -579.005782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.433440 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -163.242 Base-Backbone interact. energy: -0.148 local terms energy: -163.611858 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -553.120339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.120339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.294801 (E_RNA) where: Base-Base interactions energy: -398.379 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.123 local terms energy: -154.793105 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -701.533876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.533876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.617997 (E_RNA) where: Base-Base interactions energy: -487.344 where: short stacking energy: -200.309 Base-Backbone interact. energy: -0.196 local terms energy: -214.077957 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -40.865 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -690.210076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.210076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.318733 (E_RNA) where: Base-Base interactions energy: -483.893 where: short stacking energy: -205.685 Base-Backbone interact. energy: 0.355 local terms energy: -206.779767 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -59.953 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -676.911505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.911505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.347382 (E_RNA) where: Base-Base interactions energy: -477.378 where: short stacking energy: -192.644 Base-Backbone interact. energy: -0.201 local terms energy: -199.768993 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -54.295 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -665.237256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.237256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.339124 (E_RNA) where: Base-Base interactions energy: -465.208 where: short stacking energy: -198.843 Base-Backbone interact. energy: -0.386 local terms energy: -199.745049 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -60.057 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -653.456612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.456612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.785433 (E_RNA) where: Base-Base interactions energy: -454.443 where: short stacking energy: -183.348 Base-Backbone interact. energy: -0.015 local terms energy: -199.327414 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -55.263 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -646.053638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.053638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.431295 (E_RNA) where: Base-Base interactions energy: -455.317 where: short stacking energy: -186.955 Base-Backbone interact. energy: -0.185 local terms energy: -190.929733 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -55.753 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -640.234688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.234688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.939050 (E_RNA) where: Base-Base interactions energy: -453.596 where: short stacking energy: -173.466 Base-Backbone interact. energy: -0.121 local terms energy: -187.221504 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -627.739025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.739025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.369883 (E_RNA) where: Base-Base interactions energy: -444.049 where: short stacking energy: -186.751 Base-Backbone interact. energy: -0.442 local terms energy: -183.879459 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -562.621128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.621128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.044061 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -153.762 Base-Backbone interact. energy: 0.104 local terms energy: -154.221634 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -568.065349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.065349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.274322 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -174.192 Base-Backbone interact. energy: 1.617 local terms energy: -168.286758 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -710.137813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.137813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.395606 (E_RNA) where: Base-Base interactions energy: -488.279 where: short stacking energy: -200.325 Base-Backbone interact. energy: -0.005 local terms energy: -222.112143 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -694.019385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.019385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.217027 (E_RNA) where: Base-Base interactions energy: -490.854 where: short stacking energy: -212.355 Base-Backbone interact. energy: -0.044 local terms energy: -203.319291 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -66.188 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -684.014142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.014142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.185004 (E_RNA) where: Base-Base interactions energy: -486.909 where: short stacking energy: -199.734 Base-Backbone interact. energy: 1.444 local terms energy: -198.719943 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -684.908023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.908023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.242757 (E_RNA) where: Base-Base interactions energy: -488.884 where: short stacking energy: -207.684 Base-Backbone interact. energy: -0.182 local terms energy: -196.176410 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -660.044569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.044569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.275853 (E_RNA) where: Base-Base interactions energy: -464.636 where: short stacking energy: -187.491 Base-Backbone interact. energy: -0.050 local terms energy: -195.589869 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -642.925907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.925907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.102152 (E_RNA) where: Base-Base interactions energy: -447.366 where: short stacking energy: -185.777 Base-Backbone interact. energy: 0.732 local terms energy: -196.467378 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -56.725 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -657.662833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.662833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.117271 (E_RNA) where: Base-Base interactions energy: -472.666 where: short stacking energy: -193.315 Base-Backbone interact. energy: -0.240 local terms energy: -185.211012 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -65.774 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -605.807782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.807782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.976006 (E_RNA) where: Base-Base interactions energy: -435.715 where: short stacking energy: -171.022 Base-Backbone interact. energy: 4.280 local terms energy: -174.540514 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -570.210620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.210620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.508952 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.264 local terms energy: -158.289698 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -530.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.072480 (E_RNA) where: Base-Base interactions energy: -383.141 where: short stacking energy: -148.178 Base-Backbone interact. energy: -0.013 local terms energy: -147.918173 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -42.234 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -710.437980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.437980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.663532 (E_RNA) where: Base-Base interactions energy: -497.321 where: short stacking energy: -210.240 Base-Backbone interact. energy: -0.103 local terms energy: -213.239668 where: bonds (distance) C4'-P energy: -33.986 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -700.121513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.121513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.376020 (E_RNA) where: Base-Base interactions energy: -495.241 where: short stacking energy: -204.554 Base-Backbone interact. energy: -0.005 local terms energy: -206.129603 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -669.652518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.652518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.976446 (E_RNA) where: Base-Base interactions energy: -472.721 where: short stacking energy: -193.803 Base-Backbone interact. energy: -0.855 local terms energy: -196.400799 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -61.501 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -675.839436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.839436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.079639 (E_RNA) where: Base-Base interactions energy: -475.207 where: short stacking energy: -194.011 Base-Backbone interact. energy: -0.686 local terms energy: -200.186649 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -60.766 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -662.325549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.325549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.411961 (E_RNA) where: Base-Base interactions energy: -478.469 where: short stacking energy: -191.582 Base-Backbone interact. energy: 0.616 local terms energy: -184.558404 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -660.520946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.520946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.960953 (E_RNA) where: Base-Base interactions energy: -465.508 where: short stacking energy: -207.534 Base-Backbone interact. energy: -0.220 local terms energy: -195.232440 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -639.079036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.079036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.498267 (E_RNA) where: Base-Base interactions energy: -459.778 where: short stacking energy: -193.053 Base-Backbone interact. energy: 0.486 local terms energy: -180.207111 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -603.456595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.456595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.828278 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.898 local terms energy: -178.362931 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -590.964678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.964678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.562198 (E_RNA) where: Base-Base interactions energy: -419.944 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.544 local terms energy: -171.074375 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -52.820 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -580.136502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.136502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.306333 (E_RNA) where: Base-Base interactions energy: -422.171 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.500 local terms energy: -157.635326 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -707.523429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.523429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.120898 (E_RNA) where: Base-Base interactions energy: -492.379 where: short stacking energy: -209.782 Base-Backbone interact. energy: -0.005 local terms energy: -215.736420 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -690.253252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.253252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.899574 (E_RNA) where: Base-Base interactions energy: -482.359 where: short stacking energy: -200.503 Base-Backbone interact. energy: -0.277 local terms energy: -208.262802 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -64.347 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -685.492024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.492024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.903542 (E_RNA) where: Base-Base interactions energy: -486.644 where: short stacking energy: -202.609 Base-Backbone interact. energy: -0.004 local terms energy: -200.255591 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -39.521 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -683.849515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.849515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.767858 (E_RNA) where: Base-Base interactions energy: -489.444 where: short stacking energy: -181.917 Base-Backbone interact. energy: -0.022 local terms energy: -195.301517 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -655.260446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.260446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.547685 (E_RNA) where: Base-Base interactions energy: -456.087 where: short stacking energy: -180.570 Base-Backbone interact. energy: -0.150 local terms energy: -199.310410 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -57.192 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -639.121346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.121346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.473503 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -179.941 Base-Backbone interact. energy: 0.137 local terms energy: -199.329766 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -613.739191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.739191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.072086 (E_RNA) where: Base-Base interactions energy: -444.719 where: short stacking energy: -181.672 Base-Backbone interact. energy: -0.326 local terms energy: -169.026780 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -618.512958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.512958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.961547 (E_RNA) where: Base-Base interactions energy: -448.910 where: short stacking energy: -185.034 Base-Backbone interact. energy: -0.069 local terms energy: -169.982927 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -583.182856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.182856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957878 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.660 local terms energy: -179.215119 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -561.721923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.721923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071732 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -154.816 Base-Backbone interact. energy: 0.875 local terms energy: -152.723061 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -712.293738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.293738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.466464 (E_RNA) where: Base-Base interactions energy: -501.212 where: short stacking energy: -211.057 Base-Backbone interact. energy: 0.341 local terms energy: -211.594961 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -61.031 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -704.619056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.619056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.673142 (E_RNA) where: Base-Base interactions energy: -492.216 where: short stacking energy: -211.403 Base-Backbone interact. energy: -0.385 local terms energy: -212.071952 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -685.743533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.743533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.273556 (E_RNA) where: Base-Base interactions energy: -483.981 where: short stacking energy: -202.238 Base-Backbone interact. energy: -0.878 local terms energy: -201.414394 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -676.225061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.225061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.205606 (E_RNA) where: Base-Base interactions energy: -477.283 where: short stacking energy: -192.285 Base-Backbone interact. energy: -0.116 local terms energy: -199.805957 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -659.454521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.454521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.687568 (E_RNA) where: Base-Base interactions energy: -468.220 where: short stacking energy: -199.405 Base-Backbone interact. energy: 0.045 local terms energy: -191.512207 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -638.153924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.153924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.467475 (E_RNA) where: Base-Base interactions energy: -445.886 where: short stacking energy: -186.794 Base-Backbone interact. energy: -0.110 local terms energy: -192.471394 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -616.360635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.360635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.552375 (E_RNA) where: Base-Base interactions energy: -445.516 where: short stacking energy: -174.808 Base-Backbone interact. energy: 2.861 local terms energy: -173.896979 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -596.706165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.851340 (E_RNA) where: Base-Base interactions energy: -429.630 where: short stacking energy: -169.612 Base-Backbone interact. energy: 0.280 local terms energy: -167.500825 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -587.295789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.295789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.567803 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.206 local terms energy: -160.815904 where: bonds (distance) C4'-P energy: -33.994 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -57.308 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -581.608643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.039420 (E_RNA) where: Base-Base interactions energy: -418.350 where: short stacking energy: -172.988 Base-Backbone interact. energy: -0.050 local terms energy: -163.639231 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -58.571 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -709.984475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.984475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.167153 (E_RNA) where: Base-Base interactions energy: -500.123 where: short stacking energy: -211.948 Base-Backbone interact. energy: -0.046 local terms energy: -209.997605 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -64.757 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -685.407394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.407394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.673218 (E_RNA) where: Base-Base interactions energy: -470.757 where: short stacking energy: -200.617 Base-Backbone interact. energy: -0.250 local terms energy: -214.666203 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -39.682 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -63.448 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -680.752426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.752426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.249471 (E_RNA) where: Base-Base interactions energy: -476.054 where: short stacking energy: -200.607 Base-Backbone interact. energy: -0.719 local terms energy: -204.476565 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -668.537831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.537831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.391216 (E_RNA) where: Base-Base interactions energy: -474.694 where: short stacking energy: -192.716 Base-Backbone interact. energy: 0.210 local terms energy: -194.907899 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -39.631 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -656.451497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.451497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.552706 (E_RNA) where: Base-Base interactions energy: -460.636 where: short stacking energy: -191.232 Base-Backbone interact. energy: -0.091 local terms energy: -195.825538 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -59.939 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -645.300920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.300920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.993959 (E_RNA) where: Base-Base interactions energy: -460.388 where: short stacking energy: -199.172 Base-Backbone interact. energy: -0.127 local terms energy: -185.478488 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -60.322 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -599.287768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.287768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.906643 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.311 local terms energy: -186.154272 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -55.511 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -620.045172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.045172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.155117 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -187.190 Base-Backbone interact. energy: -0.066 local terms energy: -176.873919 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -585.096241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.096241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676824 (E_RNA) where: Base-Base interactions energy: -412.911 where: short stacking energy: -157.479 Base-Backbone interact. energy: -1.486 local terms energy: -171.280042 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -548.809552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.809552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.919253 (E_RNA) where: Base-Base interactions energy: -380.644 where: short stacking energy: -155.770 Base-Backbone interact. energy: 0.109 local terms energy: -169.384264 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -695.465405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.465405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.888454 (E_RNA) where: Base-Base interactions energy: -495.217 where: short stacking energy: -203.547 Base-Backbone interact. energy: -0.355 local terms energy: -200.316376 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -680.195323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.195323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.848390 (E_RNA) where: Base-Base interactions energy: -478.680 where: short stacking energy: -199.365 Base-Backbone interact. energy: -0.025 local terms energy: -202.143112 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -682.984989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.984989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.200637 (E_RNA) where: Base-Base interactions energy: -477.192 where: short stacking energy: -199.198 Base-Backbone interact. energy: -0.080 local terms energy: -205.929104 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -63.619 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -663.344988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.344988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.594245 (E_RNA) where: Base-Base interactions energy: -464.504 where: short stacking energy: -191.804 Base-Backbone interact. energy: -0.098 local terms energy: -198.991916 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -653.524243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.524243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.071193 (E_RNA) where: Base-Base interactions energy: -476.085 where: short stacking energy: -188.026 Base-Backbone interact. energy: -0.080 local terms energy: -177.905678 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -55.008 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -648.568140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.568140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.881331 (E_RNA) where: Base-Base interactions energy: -454.694 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.118 local terms energy: -195.069642 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -59.494 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -608.209978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.209978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.359981 (E_RNA) where: Base-Base interactions energy: -419.771 where: short stacking energy: -178.896 Base-Backbone interact. energy: -0.618 local terms energy: -187.971652 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -627.809972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.809972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.607301 (E_RNA) where: Base-Base interactions energy: -437.658 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.424 local terms energy: -190.525481 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -57.069 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -590.122592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.122592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.812256 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -161.601 Base-Backbone interact. energy: 0.568 local terms energy: -173.966670 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -570.127888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.127888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597775 (E_RNA) where: Base-Base interactions energy: -395.997 where: short stacking energy: -152.406 Base-Backbone interact. energy: -0.203 local terms energy: -174.397960 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -712.393842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.393842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.540661 (E_RNA) where: Base-Base interactions energy: -495.709 where: short stacking energy: -209.353 Base-Backbone interact. energy: -0.288 local terms energy: -216.543969 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -62.650 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -691.994255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.994255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.674461 (E_RNA) where: Base-Base interactions energy: -473.590 where: short stacking energy: -197.456 Base-Backbone interact. energy: -0.236 local terms energy: -218.848708 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -66.655 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -665.191891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.191891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.754872 (E_RNA) where: Base-Base interactions energy: -466.952 where: short stacking energy: -179.580 Base-Backbone interact. energy: 1.096 local terms energy: -199.898930 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -681.203047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.203047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.384222 (E_RNA) where: Base-Base interactions energy: -478.887 where: short stacking energy: -204.666 Base-Backbone interact. energy: -0.274 local terms energy: -202.223548 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -65.453 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -658.833343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.833343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.631899 (E_RNA) where: Base-Base interactions energy: -463.933 where: short stacking energy: -186.465 Base-Backbone interact. energy: 0.676 local terms energy: -196.375051 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -633.827484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.827484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.691245 (E_RNA) where: Base-Base interactions energy: -450.617 where: short stacking energy: -182.732 Base-Backbone interact. energy: -0.016 local terms energy: -184.058831 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -57.276 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -627.585607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.585607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.328181 (E_RNA) where: Base-Base interactions energy: -439.098 where: short stacking energy: -177.990 Base-Backbone interact. energy: -0.971 local terms energy: -189.258988 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -609.700465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.700465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.052860 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -178.093 Base-Backbone interact. energy: -0.459 local terms energy: -167.728651 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -581.298560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.627073 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.153 local terms energy: -163.048084 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -544.105832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.105832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.438061 (E_RNA) where: Base-Base interactions energy: -397.460 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.839 local terms energy: -146.138696 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -34.568 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -710.566952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.566952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.740747 (E_RNA) where: Base-Base interactions energy: -488.483 where: short stacking energy: -203.145 Base-Backbone interact. energy: -0.099 local terms energy: -222.157979 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -700.303200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.303200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.716796 (E_RNA) where: Base-Base interactions energy: -498.098 where: short stacking energy: -195.319 Base-Backbone interact. energy: -0.446 local terms energy: -202.172756 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -690.450823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.450823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.655022 (E_RNA) where: Base-Base interactions energy: -484.993 where: short stacking energy: -208.454 Base-Backbone interact. energy: -0.003 local terms energy: -205.658734 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -664.837748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.837748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.370408 (E_RNA) where: Base-Base interactions energy: -465.586 where: short stacking energy: -198.571 Base-Backbone interact. energy: -0.010 local terms energy: -199.774248 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -62.375 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -668.898660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.898660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.406137 (E_RNA) where: Base-Base interactions energy: -479.452 where: short stacking energy: -200.560 Base-Backbone interact. energy: -0.118 local terms energy: -189.835872 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -40.317 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -58.652 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -640.229565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.229565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.845823 (E_RNA) where: Base-Base interactions energy: -457.289 where: short stacking energy: -189.282 Base-Backbone interact. energy: -0.917 local terms energy: -182.639565 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -618.534299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.534299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.868348 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -175.179 Base-Backbone interact. energy: 0.417 local terms energy: -179.032102 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -603.109744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.109744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.558779 (E_RNA) where: Base-Base interactions energy: -427.509 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.207 local terms energy: -175.842979 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -39.772 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -558.950626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.121993 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.287 local terms energy: -162.833722 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -570.646189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.646189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.292543 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -156.715 Base-Backbone interact. energy: -0.010 local terms energy: -178.235260 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -703.409272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.409272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.761558 (E_RNA) where: Base-Base interactions energy: -499.155 where: short stacking energy: -198.261 Base-Backbone interact. energy: -0.438 local terms energy: -204.168963 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -701.273760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.273760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.533127 (E_RNA) where: Base-Base interactions energy: -490.676 where: short stacking energy: -205.573 Base-Backbone interact. energy: -0.975 local terms energy: -209.881983 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -691.701200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.701200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.184922 (E_RNA) where: Base-Base interactions energy: -482.270 where: short stacking energy: -210.986 Base-Backbone interact. energy: -0.308 local terms energy: -209.606814 where: bonds (distance) C4'-P energy: -36.669 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -35.495 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -661.270041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.270041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.426220 (E_RNA) where: Base-Base interactions energy: -473.629 where: short stacking energy: -186.504 Base-Backbone interact. energy: -0.004 local terms energy: -187.792948 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -34.388 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -659.652004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.652004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.297829 (E_RNA) where: Base-Base interactions energy: -457.003 where: short stacking energy: -188.073 Base-Backbone interact. energy: -0.348 local terms energy: -202.946365 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -57.735 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -654.572468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.572468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.228836 (E_RNA) where: Base-Base interactions energy: -468.802 where: short stacking energy: -195.656 Base-Backbone interact. energy: -0.432 local terms energy: -185.995209 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -60.220 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -615.052156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.052156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.303555 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.292 local terms energy: -181.730687 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -57.095 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -596.302960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.302960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753550 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -174.307 Base-Backbone interact. energy: -0.200 local terms energy: -171.451438 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -564.681638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.681638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299027 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -168.256 Base-Backbone interact. energy: -0.491 local terms energy: -165.414058 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -580.617219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.617219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.769585 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -157.527 Base-Backbone interact. energy: 1.509 local terms energy: -171.799106 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -704.091317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.091317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.311214 (E_RNA) where: Base-Base interactions energy: -487.213 where: short stacking energy: -201.198 Base-Backbone interact. energy: -0.011 local terms energy: -217.086800 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -706.882215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.882215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.286665 (E_RNA) where: Base-Base interactions energy: -490.769 where: short stacking energy: -220.416 Base-Backbone interact. energy: -0.034 local terms energy: -216.483990 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -66.547 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -691.076819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.076819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.286069 (E_RNA) where: Base-Base interactions energy: -469.956 where: short stacking energy: -191.693 Base-Backbone interact. energy: -0.095 local terms energy: -221.235071 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -61.040 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -671.471442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.471442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.660704 (E_RNA) where: Base-Base interactions energy: -488.337 where: short stacking energy: -194.597 Base-Backbone interact. energy: -0.423 local terms energy: -182.900579 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -660.332129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.332129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.848267 (E_RNA) where: Base-Base interactions energy: -471.410 where: short stacking energy: -181.130 Base-Backbone interact. energy: -0.128 local terms energy: -190.310348 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -642.591313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.591313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.065384 (E_RNA) where: Base-Base interactions energy: -446.765 where: short stacking energy: -190.023 Base-Backbone interact. energy: -0.089 local terms energy: -196.211120 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -62.094 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -626.523154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.523154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.993166 (E_RNA) where: Base-Base interactions energy: -450.250 where: short stacking energy: -185.290 Base-Backbone interact. energy: -2.458 local terms energy: -174.285533 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -56.796 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -589.372427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.667831 (E_RNA) where: Base-Base interactions energy: -419.673 where: short stacking energy: -175.885 Base-Backbone interact. energy: 0.355 local terms energy: -170.349437 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -578.944698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.944698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.001704 (E_RNA) where: Base-Base interactions energy: -401.784 where: short stacking energy: -152.845 Base-Backbone interact. energy: -0.342 local terms energy: -176.876066 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -586.465776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.465776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.950325 (E_RNA) where: Base-Base interactions energy: -406.936 where: short stacking energy: -147.396 Base-Backbone interact. energy: -0.563 local terms energy: -179.451644 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -44.496 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -711.992434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.992434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.896062 (E_RNA) where: Base-Base interactions energy: -500.625 where: short stacking energy: -208.039 Base-Backbone interact. energy: -2.313 local terms energy: -209.958013 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -64.622 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -703.960530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.960530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.433212 (E_RNA) where: Base-Base interactions energy: -483.232 where: short stacking energy: -206.207 Base-Backbone interact. energy: -0.061 local terms energy: -221.140867 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -67.305 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -682.225759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.225759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.880273 (E_RNA) where: Base-Base interactions energy: -493.555 where: short stacking energy: -206.330 Base-Backbone interact. energy: -0.010 local terms energy: -189.314624 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -62.886 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -665.625651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.625651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.756085 (E_RNA) where: Base-Base interactions energy: -468.709 where: short stacking energy: -184.167 Base-Backbone interact. energy: -0.039 local terms energy: -197.007926 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -38.699 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -59.111 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -672.463237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.463237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.058956 (E_RNA) where: Base-Base interactions energy: -487.398 where: short stacking energy: -205.691 Base-Backbone interact. energy: -0.068 local terms energy: -185.593204 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -62.741 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -635.364596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.364596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.790072 (E_RNA) where: Base-Base interactions energy: -445.799 where: short stacking energy: -180.402 Base-Backbone interact. energy: 0.054 local terms energy: -190.045188 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -625.819273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.819273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.204479 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -179.061 Base-Backbone interact. energy: -0.106 local terms energy: -185.575596 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -591.791561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.913564 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -172.146 Base-Backbone interact. energy: 1.141 local terms energy: -174.642594 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -622.186162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.186162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.508277 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -167.476 Base-Backbone interact. energy: 0.122 local terms energy: -183.423545 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -567.114033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.114033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.273404 (E_RNA) where: Base-Base interactions energy: -398.669 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.095 local terms energy: -168.509409 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -713.001227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.001227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.293697 (E_RNA) where: Base-Base interactions energy: -511.162 where: short stacking energy: -210.935 Base-Backbone interact. energy: -0.083 local terms energy: -202.048274 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -697.519123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.519123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.389324 (E_RNA) where: Base-Base interactions energy: -491.966 where: short stacking energy: -211.732 Base-Backbone interact. energy: -0.101 local terms energy: -206.322293 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -698.547485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.547485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.115923 (E_RNA) where: Base-Base interactions energy: -486.823 where: short stacking energy: -211.234 Base-Backbone interact. energy: -0.007 local terms energy: -212.285656 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -47.084 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -671.673922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.673922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.025479 (E_RNA) where: Base-Base interactions energy: -471.275 where: short stacking energy: -193.299 Base-Backbone interact. energy: -0.295 local terms energy: -200.455296 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -58.598 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -661.391794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.391794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.264861 (E_RNA) where: Base-Base interactions energy: -458.397 where: short stacking energy: -184.428 Base-Backbone interact. energy: -0.152 local terms energy: -203.716696 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -56.861 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -641.892838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.892838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.198146 (E_RNA) where: Base-Base interactions energy: -446.892 where: short stacking energy: -188.776 Base-Backbone interact. energy: -0.766 local terms energy: -194.540176 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -55.194 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -635.095169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.095169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.309634 (E_RNA) where: Base-Base interactions energy: -448.399 where: short stacking energy: -182.442 Base-Backbone interact. energy: -0.103 local terms energy: -186.807781 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -56.877 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -603.851843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.303337 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -188.654 Base-Backbone interact. energy: -0.391 local terms energy: -168.450515 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -54.437 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -595.301181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.301181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608915 (E_RNA) where: Base-Base interactions energy: -421.653 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.071 local terms energy: -173.884857 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -53.437 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -540.455840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.455840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.105658 (E_RNA) where: Base-Base interactions energy: -381.666 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.137 local terms energy: -159.302571 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -706.171015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.171015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.399019 (E_RNA) where: Base-Base interactions energy: -492.924 where: short stacking energy: -200.160 Base-Backbone interact. energy: -1.061 local terms energy: -213.414112 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -682.751239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.751239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.518663 (E_RNA) where: Base-Base interactions energy: -470.087 where: short stacking energy: -190.032 Base-Backbone interact. energy: -0.006 local terms energy: -213.425642 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -65.192 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -683.378258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.378258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.927854 (E_RNA) where: Base-Base interactions energy: -471.374 where: short stacking energy: -189.709 Base-Backbone interact. energy: 0.425 local terms energy: -212.978804 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -56.858 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -678.156407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.156407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.443944 (E_RNA) where: Base-Base interactions energy: -477.956 where: short stacking energy: -183.795 Base-Backbone interact. energy: 0.040 local terms energy: -200.527265 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -54.887 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -669.979475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.979475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.204631 (E_RNA) where: Base-Base interactions energy: -485.497 where: short stacking energy: -207.336 Base-Backbone interact. energy: -0.106 local terms energy: -184.601401 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -634.827995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.827995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.145063 (E_RNA) where: Base-Base interactions energy: -448.366 where: short stacking energy: -183.700 Base-Backbone interact. energy: -0.112 local terms energy: -186.667369 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -58.155 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -641.165724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.165724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.591344 (E_RNA) where: Base-Base interactions energy: -441.819 where: short stacking energy: -174.326 Base-Backbone interact. energy: -0.010 local terms energy: -199.762576 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -32.186 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -607.936715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.539505 (E_RNA) where: Base-Base interactions energy: -424.043 where: short stacking energy: -174.991 Base-Backbone interact. energy: -0.101 local terms energy: -184.394849 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -571.311374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646284 (E_RNA) where: Base-Base interactions energy: -402.558 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.128 local terms energy: -168.959862 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -581.458634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.545214 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.166 local terms energy: -164.367261 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -712.854237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.854237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.961440 (E_RNA) where: Base-Base interactions energy: -501.350 where: short stacking energy: -207.888 Base-Backbone interact. energy: -0.078 local terms energy: -211.533803 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -67.519 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -695.735226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.735226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.983959 (E_RNA) where: Base-Base interactions energy: -481.327 where: short stacking energy: -212.409 Base-Backbone interact. energy: -0.009 local terms energy: -214.647586 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -69.826 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -667.155344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.155344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.317487 (E_RNA) where: Base-Base interactions energy: -468.696 where: short stacking energy: -197.645 Base-Backbone interact. energy: -0.097 local terms energy: -198.523547 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -62.786 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -671.745354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.745354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.430048 (E_RNA) where: Base-Base interactions energy: -471.295 where: short stacking energy: -196.205 Base-Backbone interact. energy: -0.264 local terms energy: -200.871467 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -671.982455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.982455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.507904 (E_RNA) where: Base-Base interactions energy: -473.755 where: short stacking energy: -202.684 Base-Backbone interact. energy: -0.003 local terms energy: -198.749702 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -40.560 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -639.754313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.754313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.320364 (E_RNA) where: Base-Base interactions energy: -451.967 where: short stacking energy: -195.687 Base-Backbone interact. energy: -0.367 local terms energy: -187.986737 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -598.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114951 (E_RNA) where: Base-Base interactions energy: -430.887 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.075 local terms energy: -168.153097 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -579.881488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.043876 (E_RNA) where: Base-Base interactions energy: -424.525 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.542 local terms energy: -154.976272 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -582.076789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.076789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.169627 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.216 local terms energy: -169.090164 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -54.472 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -590.225030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.539989 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.489 local terms energy: -165.520998 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -718.567137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.567137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.647812 (E_RNA) where: Base-Base interactions energy: -505.322 where: short stacking energy: -198.346 Base-Backbone interact. energy: -0.109 local terms energy: -213.216945 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -62.213 Dist. restrs. and SS energy: 0.081 (S_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: -701.061095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.061095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.764103 (E_RNA) where: Base-Base interactions energy: -494.282 where: short stacking energy: -198.313 Base-Backbone interact. energy: -0.159 local terms energy: -207.323121 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -697.667219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.667219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.135784 (E_RNA) where: Base-Base interactions energy: -490.325 where: short stacking energy: -210.136 Base-Backbone interact. energy: -0.126 local terms energy: -207.684784 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -67.106 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -667.928191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.928191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.153200 (E_RNA) where: Base-Base interactions energy: -471.021 where: short stacking energy: -185.452 Base-Backbone interact. energy: 0.033 local terms energy: -197.165416 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -646.522065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.522065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.647495 (E_RNA) where: Base-Base interactions energy: -463.745 where: short stacking energy: -184.935 Base-Backbone interact. energy: -0.366 local terms energy: -184.535747 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -35.690 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -56.657 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -645.525577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.525577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.401286 (E_RNA) where: Base-Base interactions energy: -454.682 where: short stacking energy: -193.569 Base-Backbone interact. energy: -0.002 local terms energy: -191.717061 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -62.483 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -601.087245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.087245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226928 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.300 local terms energy: -174.590121 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -590.147036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940842 (E_RNA) where: Base-Base interactions energy: -421.891 where: short stacking energy: -178.258 Base-Backbone interact. energy: -0.167 local terms energy: -168.883162 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -578.100406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.100406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365026 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.519 local terms energy: -168.469037 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -582.844258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.844258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263629 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.411 local terms energy: -161.682288 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -52.685 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -708.369437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.369437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.608787 (E_RNA) where: Base-Base interactions energy: -497.427 where: short stacking energy: -205.007 Base-Backbone interact. energy: -0.093 local terms energy: -211.088352 where: bonds (distance) C4'-P energy: -37.824 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -62.196 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -699.457824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.457824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.686274 (E_RNA) where: Base-Base interactions energy: -488.983 where: short stacking energy: -208.701 Base-Backbone interact. energy: -0.017 local terms energy: -210.686200 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -36.442 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -682.992497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.992497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.689914 (E_RNA) where: Base-Base interactions energy: -483.771 where: short stacking energy: -200.781 Base-Backbone interact. energy: -0.009 local terms energy: -199.909476 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -65.006 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -672.344362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.344362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.566169 (E_RNA) where: Base-Base interactions energy: -471.617 where: short stacking energy: -196.217 Base-Backbone interact. energy: 0.049 local terms energy: -200.997448 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -65.555 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -672.117346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.117346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.443968 (E_RNA) where: Base-Base interactions energy: -477.262 where: short stacking energy: -208.851 Base-Backbone interact. energy: -0.504 local terms energy: -194.677847 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -68.576 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -631.233447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.233447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.459741 (E_RNA) where: Base-Base interactions energy: -447.288 where: short stacking energy: -176.860 Base-Backbone interact. energy: -0.161 local terms energy: -184.010224 where: bonds (distance) C4'-P energy: -32.846 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -634.659406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.659406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.932134 (E_RNA) where: Base-Base interactions energy: -450.645 where: short stacking energy: -186.331 Base-Backbone interact. energy: -0.651 local terms energy: -183.636351 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -611.659187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.659187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.985098 (E_RNA) where: Base-Base interactions energy: -433.919 where: short stacking energy: -185.946 Base-Backbone interact. energy: -0.741 local terms energy: -177.325174 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -563.825614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000305 (E_RNA) where: Base-Base interactions energy: -396.112 where: short stacking energy: -155.928 Base-Backbone interact. energy: -1.099 local terms energy: -166.788714 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -44.174 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -581.711991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.711991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.345085 (E_RNA) where: Base-Base interactions energy: -407.530 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.283 local terms energy: -174.531673 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -704.902341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.902341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.386928 (E_RNA) where: Base-Base interactions energy: -498.679 where: short stacking energy: -197.397 Base-Backbone interact. energy: -0.233 local terms energy: -206.475536 where: bonds (distance) C4'-P energy: -38.624 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -64.969 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -673.703568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.703568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.048477 (E_RNA) where: Base-Base interactions energy: -472.102 where: short stacking energy: -196.539 Base-Backbone interact. energy: -0.132 local terms energy: -201.814754 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -59.685 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -681.166371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.166371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.493034 (E_RNA) where: Base-Base interactions energy: -474.379 where: short stacking energy: -206.592 Base-Backbone interact. energy: -0.017 local terms energy: -207.096260 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -65.401 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -671.503515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.503515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.832763 (E_RNA) where: Base-Base interactions energy: -477.406 where: short stacking energy: -195.641 Base-Backbone interact. energy: -0.148 local terms energy: -194.278402 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -46.267 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -62.722 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -644.561796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.561796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.661822 (E_RNA) where: Base-Base interactions energy: -462.801 where: short stacking energy: -182.379 Base-Backbone interact. energy: -0.108 local terms energy: -182.752759 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -57.605 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -647.172173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.172173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.083032 (E_RNA) where: Base-Base interactions energy: -464.216 where: short stacking energy: -192.186 Base-Backbone interact. energy: -0.342 local terms energy: -183.525534 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -620.713787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.713787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.031468 (E_RNA) where: Base-Base interactions energy: -432.234 where: short stacking energy: -178.343 Base-Backbone interact. energy: -0.247 local terms energy: -188.550991 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -54.997 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -600.173305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.318017 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -173.432 Base-Backbone interact. energy: -0.030 local terms energy: -180.125294 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -569.897939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.897939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.044798 (E_RNA) where: Base-Base interactions energy: -407.920 where: short stacking energy: -168.625 Base-Backbone interact. energy: 0.798 local terms energy: -162.923619 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -34.233 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -558.802045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.802045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.092750 (E_RNA) where: Base-Base interactions energy: -400.385 where: short stacking energy: -164.786 Base-Backbone interact. energy: 0.960 local terms energy: -159.667588 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -708.694753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.694753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.037854 (E_RNA) where: Base-Base interactions energy: -489.521 where: short stacking energy: -200.412 Base-Backbone interact. energy: -0.100 local terms energy: -219.415985 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -692.991745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.991745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.475186 (E_RNA) where: Base-Base interactions energy: -472.467 where: short stacking energy: -197.365 Base-Backbone interact. energy: -0.060 local terms energy: -220.948775 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -673.764614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.764614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.878986 (E_RNA) where: Base-Base interactions energy: -465.675 where: short stacking energy: -182.543 Base-Backbone interact. energy: -0.578 local terms energy: -207.626051 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -52.996 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -682.098719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.098719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.931626 (E_RNA) where: Base-Base interactions energy: -483.579 where: short stacking energy: -205.132 Base-Backbone interact. energy: -0.057 local terms energy: -199.296013 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -632.424327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.424327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.992079 (E_RNA) where: Base-Base interactions energy: -452.434 where: short stacking energy: -187.605 Base-Backbone interact. energy: -0.074 local terms energy: -180.484014 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -642.297073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.297073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.407045 (E_RNA) where: Base-Base interactions energy: -458.861 where: short stacking energy: -186.678 Base-Backbone interact. energy: -0.018 local terms energy: -183.528156 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -613.414790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.414790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.805228 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -177.679 Base-Backbone interact. energy: -0.116 local terms energy: -174.303508 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -622.178332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.178332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.462372 (E_RNA) where: Base-Base interactions energy: -452.900 where: short stacking energy: -192.937 Base-Backbone interact. energy: -0.102 local terms energy: -169.460872 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -591.516746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.516746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799323 (E_RNA) where: Base-Base interactions energy: -428.966 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.058 local terms energy: -162.775316 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -54.757 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -582.865684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.865684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.355680 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -174.152 Base-Backbone interact. energy: -0.196 local terms energy: -165.585640 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -704.503886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.503886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.579894 (E_RNA) where: Base-Base interactions energy: -491.773 where: short stacking energy: -197.114 Base-Backbone interact. energy: 0.387 local terms energy: -213.194652 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -62.099 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -690.251679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.251679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.894195 (E_RNA) where: Base-Base interactions energy: -492.239 where: short stacking energy: -194.074 Base-Backbone interact. energy: -0.179 local terms energy: -198.476881 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -688.148006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.148006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.860545 (E_RNA) where: Base-Base interactions energy: -487.307 where: short stacking energy: -196.720 Base-Backbone interact. energy: -0.086 local terms energy: -201.467359 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -57.157 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -654.148318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.148318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.426763 (E_RNA) where: Base-Base interactions energy: -467.104 where: short stacking energy: -197.801 Base-Backbone interact. energy: -0.424 local terms energy: -186.898465 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -648.993130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.993130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.330143 (E_RNA) where: Base-Base interactions energy: -454.275 where: short stacking energy: -192.467 Base-Backbone interact. energy: -0.750 local terms energy: -194.304994 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -620.713513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.713513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.351453 (E_RNA) where: Base-Base interactions energy: -449.564 where: short stacking energy: -187.168 Base-Backbone interact. energy: 0.651 local terms energy: -172.438775 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -612.686197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.686197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.869986 (E_RNA) where: Base-Base interactions energy: -432.764 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.191 local terms energy: -179.914455 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -611.397131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.397131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.832981 (E_RNA) where: Base-Base interactions energy: -433.139 where: short stacking energy: -179.790 Base-Backbone interact. energy: -0.107 local terms energy: -179.586938 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -59.296 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -551.939247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.939247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.270214 (E_RNA) where: Base-Base interactions energy: -382.167 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.035 local terms energy: -170.068359 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -565.624628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.624628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.900307 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -146.466 Base-Backbone interact. energy: -0.170 local terms energy: -162.252738 where: bonds (distance) C4'-P energy: -29.572 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -709.205609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.205609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.483098 (E_RNA) where: Base-Base interactions energy: -498.228 where: short stacking energy: -209.185 Base-Backbone interact. energy: -0.171 local terms energy: -211.083891 where: bonds (distance) C4'-P energy: -33.129 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -701.126756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.126756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.585774 (E_RNA) where: Base-Base interactions energy: -497.363 where: short stacking energy: -213.457 Base-Backbone interact. energy: -0.005 local terms energy: -204.217718 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -61.650 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -685.536047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.536047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.073620 (E_RNA) where: Base-Base interactions energy: -498.301 where: short stacking energy: -200.158 Base-Backbone interact. energy: -0.090 local terms energy: -187.682777 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -43.230 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -651.847968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.847968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.972586 (E_RNA) where: Base-Base interactions energy: -461.118 where: short stacking energy: -199.638 Base-Backbone interact. energy: -0.123 local terms energy: -190.731394 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -645.143407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.143407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.267939 (E_RNA) where: Base-Base interactions energy: -451.577 where: short stacking energy: -195.422 Base-Backbone interact. energy: -0.415 local terms energy: -193.275914 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -626.671852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.671852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.103978 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -177.408 Base-Backbone interact. energy: 0.019 local terms energy: -188.273553 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -54.586 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -617.058863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.058863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.619043 (E_RNA) where: Base-Base interactions energy: -441.456 where: short stacking energy: -186.752 Base-Backbone interact. energy: 1.276 local terms energy: -177.438319 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -633.375277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.375277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.859841 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -189.541 Base-Backbone interact. energy: -0.179 local terms energy: -192.299694 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -56.335 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -541.478232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.478232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.860253 (E_RNA) where: Base-Base interactions energy: -398.055 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.426 local terms energy: -144.379105 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -560.272045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.272045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.831130 (E_RNA) where: Base-Base interactions energy: -395.758 where: short stacking energy: -156.355 Base-Backbone interact. energy: 0.007 local terms energy: -165.079673 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -34.140 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -719.411699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.411699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.568219 (E_RNA) where: Base-Base interactions energy: -501.408 where: short stacking energy: -209.809 Base-Backbone interact. energy: -0.112 local terms energy: -218.047919 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -70.603 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -707.950286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.950286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.388383 (E_RNA) where: Base-Base interactions energy: -494.867 where: short stacking energy: -203.265 Base-Backbone interact. energy: -0.264 local terms energy: -213.257658 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -678.874010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.874010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.131630 (E_RNA) where: Base-Base interactions energy: -475.687 where: short stacking energy: -204.125 Base-Backbone interact. energy: -0.071 local terms energy: -204.373419 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -35.028 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -658.089548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.089548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.196139 (E_RNA) where: Base-Base interactions energy: -462.871 where: short stacking energy: -189.673 Base-Backbone interact. energy: -0.056 local terms energy: -195.268640 where: bonds (distance) C4'-P energy: -29.722 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -56.563 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -646.035998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.035998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.404774 (E_RNA) where: Base-Base interactions energy: -460.393 where: short stacking energy: -188.447 Base-Backbone interact. energy: -0.089 local terms energy: -185.922775 where: bonds (distance) C4'-P energy: -33.030 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -56.968 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -621.464842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.464842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.707324 (E_RNA) where: Base-Base interactions energy: -452.299 where: short stacking energy: -186.255 Base-Backbone interact. energy: -0.669 local terms energy: -168.739282 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -634.897804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.897804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.326874 (E_RNA) where: Base-Base interactions energy: -455.941 where: short stacking energy: -190.382 Base-Backbone interact. energy: 0.564 local terms energy: -179.950271 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -601.553333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.553333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168213 (E_RNA) where: Base-Base interactions energy: -437.428 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.521 local terms energy: -164.219790 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -583.654382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.492059 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.181 local terms energy: -169.948323 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -558.755150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.156654 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -153.491 Base-Backbone interact. energy: -0.817 local terms energy: -165.819859 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -714.546322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.546322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.773359 (E_RNA) where: Base-Base interactions energy: -512.881 where: short stacking energy: -206.892 Base-Backbone interact. energy: -0.002 local terms energy: -201.889728 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -60.882 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -706.875957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.875957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.142845 (E_RNA) where: Base-Base interactions energy: -488.522 where: short stacking energy: -207.079 Base-Backbone interact. energy: -0.043 local terms energy: -218.577211 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -679.132131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.132131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.300540 (E_RNA) where: Base-Base interactions energy: -481.956 where: short stacking energy: -203.572 Base-Backbone interact. energy: -0.120 local terms energy: -197.224247 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -59.986 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -659.635876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.635876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.164108 (E_RNA) where: Base-Base interactions energy: -449.372 where: short stacking energy: -190.644 Base-Backbone interact. energy: -0.335 local terms energy: -210.456355 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -54.580 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -652.548429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.548429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.788252 (E_RNA) where: Base-Base interactions energy: -458.247 where: short stacking energy: -192.151 Base-Backbone interact. energy: -0.024 local terms energy: -194.517161 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -57.931 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -635.941040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.941040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.618815 (E_RNA) where: Base-Base interactions energy: -448.183 where: short stacking energy: -190.298 Base-Backbone interact. energy: -0.036 local terms energy: -188.400158 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -59.330 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -625.704882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.704882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.557591 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -172.078 Base-Backbone interact. energy: -0.146 local terms energy: -188.154246 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -31.923 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -624.957610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.957610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.745966 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -186.018 Base-Backbone interact. energy: -0.098 local terms energy: -195.053136 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -580.660518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.660518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940194 (E_RNA) where: Base-Base interactions energy: -417.293 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.269 local terms energy: -163.378000 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -558.876017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.876017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.119424 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.131 local terms energy: -150.382501 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -721.003313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.003313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.507972 (E_RNA) where: Base-Base interactions energy: -497.992 where: short stacking energy: -204.999 Base-Backbone interact. energy: -0.719 local terms energy: -222.797239 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -63.503 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -702.118919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.118919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.235020 (E_RNA) where: Base-Base interactions energy: -487.332 where: short stacking energy: -210.095 Base-Backbone interact. energy: -0.026 local terms energy: -214.877199 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -692.715033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.715033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.050454 (E_RNA) where: Base-Base interactions energy: -483.740 where: short stacking energy: -211.448 Base-Backbone interact. energy: -0.004 local terms energy: -209.306157 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -660.472897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.472897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.234385 (E_RNA) where: Base-Base interactions energy: -457.710 where: short stacking energy: -201.613 Base-Backbone interact. energy: -0.337 local terms energy: -203.187001 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -36.510 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -58.776 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -662.907796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.907796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.160097 (E_RNA) where: Base-Base interactions energy: -471.293 where: short stacking energy: -191.498 Base-Backbone interact. energy: 0.065 local terms energy: -191.931781 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -55.867 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -620.222996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.222996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.385962 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -178.138 Base-Backbone interact. energy: -0.102 local terms energy: -183.033326 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -54.272 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -635.882805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.882805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.080167 (E_RNA) where: Base-Base interactions energy: -451.854 where: short stacking energy: -187.751 Base-Backbone interact. energy: 0.078 local terms energy: -184.304081 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -57.436 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -615.772465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.772465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.197586 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -182.821 Base-Backbone interact. energy: -1.663 local terms energy: -168.462179 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -57.203 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -596.520101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.520101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768321 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -173.558 Base-Backbone interact. energy: 0.206 local terms energy: -173.694203 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -536.123143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.123143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.466014 (E_RNA) where: Base-Base interactions energy: -378.923 where: short stacking energy: -143.679 Base-Backbone interact. energy: -0.268 local terms energy: -157.274875 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -32.901 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -715.498163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.498163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.595385 (E_RNA) where: Base-Base interactions energy: -512.630 where: short stacking energy: -214.784 Base-Backbone interact. energy: -0.116 local terms energy: -202.849498 where: bonds (distance) C4'-P energy: -34.953 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -699.240134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.240134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.361173 (E_RNA) where: Base-Base interactions energy: -482.077 where: short stacking energy: -203.133 Base-Backbone interact. energy: -0.049 local terms energy: -217.234942 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -678.708171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.708171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.185181 (E_RNA) where: Base-Base interactions energy: -473.320 where: short stacking energy: -202.198 Base-Backbone interact. energy: 0.431 local terms energy: -206.296588 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -660.823688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.823688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.546405 (E_RNA) where: Base-Base interactions energy: -464.161 where: short stacking energy: -190.507 Base-Backbone interact. energy: -0.058 local terms energy: -197.327746 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -651.946863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.946863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.185640 (E_RNA) where: Base-Base interactions energy: -451.022 where: short stacking energy: -188.266 Base-Backbone interact. energy: -0.213 local terms energy: -200.951414 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -649.264997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.264997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.568565 (E_RNA) where: Base-Base interactions energy: -455.501 where: short stacking energy: -186.011 Base-Backbone interact. energy: -0.681 local terms energy: -193.386304 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -622.942139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.942139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.667740 (E_RNA) where: Base-Base interactions energy: -438.207 where: short stacking energy: -182.200 Base-Backbone interact. energy: 0.167 local terms energy: -185.627829 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -57.650 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -596.933397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.933397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.337757 (E_RNA) where: Base-Base interactions energy: -431.048 where: short stacking energy: -165.779 Base-Backbone interact. energy: -0.227 local terms energy: -166.062740 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -595.350795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735583 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -174.470 Base-Backbone interact. energy: -0.028 local terms energy: -165.648258 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -546.458334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.729166 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -150.772 Base-Backbone interact. energy: -0.565 local terms energy: -154.416008 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -36.062 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -38.323 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -711.199456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.199456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.398551 (E_RNA) where: Base-Base interactions energy: -489.611 where: short stacking energy: -212.635 Base-Backbone interact. energy: -1.807 local terms energy: -219.980972 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -64.949 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -699.642354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.642354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.897714 (E_RNA) where: Base-Base interactions energy: -489.154 where: short stacking energy: -195.625 Base-Backbone interact. energy: 1.053 local terms energy: -212.796467 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -65.148 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -684.121723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.121723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.180984 (E_RNA) where: Base-Base interactions energy: -483.800 where: short stacking energy: -197.622 Base-Backbone interact. energy: 0.616 local terms energy: -200.996873 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -39.436 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -61.545 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -648.223538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.223538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.104287 (E_RNA) where: Base-Base interactions energy: -466.340 where: short stacking energy: -193.891 Base-Backbone interact. energy: -0.298 local terms energy: -182.465996 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -56.061 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -659.871989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.871989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.023155 (E_RNA) where: Base-Base interactions energy: -456.991 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.167 local terms energy: -202.865089 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -58.279 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -639.485635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.485635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.887012 (E_RNA) where: Base-Base interactions energy: -448.037 where: short stacking energy: -189.021 Base-Backbone interact. energy: 0.487 local terms energy: -192.336471 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -608.792660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.661641 (E_RNA) where: Base-Base interactions energy: -428.672 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.160 local terms energy: -180.829106 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -611.990699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.990699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.336311 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -182.531 Base-Backbone interact. energy: -0.618 local terms energy: -181.380165 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -573.102845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.102845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179830 (E_RNA) where: Base-Base interactions energy: -405.583 where: short stacking energy: -151.776 Base-Backbone interact. energy: 0.646 local terms energy: -169.243455 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -546.136089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.136089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583153 (E_RNA) where: Base-Base interactions energy: -394.382 where: short stacking energy: -151.833 Base-Backbone interact. energy: 0.846 local terms energy: -153.047286 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -711.199714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.199714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.370378 (E_RNA) where: Base-Base interactions energy: -495.009 where: short stacking energy: -208.939 Base-Backbone interact. energy: -1.261 local terms energy: -215.101166 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -43.406 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -698.778604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.778604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.986067 (E_RNA) where: Base-Base interactions energy: -481.927 where: short stacking energy: -195.192 Base-Backbone interact. energy: -0.138 local terms energy: -217.921062 where: bonds (distance) C4'-P energy: -33.793 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -685.351197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.351197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.543964 (E_RNA) where: Base-Base interactions energy: -483.993 where: short stacking energy: -197.695 Base-Backbone interact. energy: -0.047 local terms energy: -201.503531 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -35.766 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -61.434 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -648.738717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.738717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.186187 (E_RNA) where: Base-Base interactions energy: -451.617 where: short stacking energy: -190.935 Base-Backbone interact. energy: -0.859 local terms energy: -196.710231 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -57.841 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -656.121715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.121715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.410388 (E_RNA) where: Base-Base interactions energy: -453.926 where: short stacking energy: -194.214 Base-Backbone interact. energy: -0.029 local terms energy: -202.454602 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -66.425 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -631.727051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.727051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.945306 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -184.171 Base-Backbone interact. energy: -0.107 local terms energy: -190.063339 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -627.064615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.064615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.630218 (E_RNA) where: Base-Base interactions energy: -456.499 where: short stacking energy: -180.138 Base-Backbone interact. energy: -0.703 local terms energy: -170.427822 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -615.808365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.808365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.083093 (E_RNA) where: Base-Base interactions energy: -434.048 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.316 local terms energy: -181.718585 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -576.525928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.525928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.586127 (E_RNA) where: Base-Base interactions energy: -406.442 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.463 local terms energy: -170.681460 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -548.123917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.123917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.102446 (E_RNA) where: Base-Base interactions energy: -388.011 where: short stacking energy: -151.480 Base-Backbone interact. energy: -0.196 local terms energy: -160.894839 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -708.560556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.560556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.902739 (E_RNA) where: Base-Base interactions energy: -488.221 where: short stacking energy: -207.056 Base-Backbone interact. energy: -0.038 local terms energy: -220.644050 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -63.072 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -694.373632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.373632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.568098 (E_RNA) where: Base-Base interactions energy: -476.646 where: short stacking energy: -201.010 Base-Backbone interact. energy: -0.081 local terms energy: -217.840865 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -33.967 tors. eta vs tors. theta energy: -63.929 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -690.978526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.978526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.256200 (E_RNA) where: Base-Base interactions energy: -486.840 where: short stacking energy: -211.903 Base-Backbone interact. energy: -0.224 local terms energy: -204.192454 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -662.790295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.790295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.391882 (E_RNA) where: Base-Base interactions energy: -460.887 where: short stacking energy: -182.715 Base-Backbone interact. energy: 0.234 local terms energy: -202.738475 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -660.019288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.019288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.076860 (E_RNA) where: Base-Base interactions energy: -481.197 where: short stacking energy: -201.897 Base-Backbone interact. energy: -0.017 local terms energy: -178.863477 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -66.989 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -626.611464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.611464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.717024 (E_RNA) where: Base-Base interactions energy: -441.251 where: short stacking energy: -186.987 Base-Backbone interact. energy: -0.182 local terms energy: -185.284050 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -617.250038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.250038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.766924 (E_RNA) where: Base-Base interactions energy: -435.123 where: short stacking energy: -190.703 Base-Backbone interact. energy: -0.108 local terms energy: -182.535540 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -604.845957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.167818 (E_RNA) where: Base-Base interactions energy: -430.466 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.782 local terms energy: -173.919695 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -576.829202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494262 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -162.938 Base-Backbone interact. energy: -1.002 local terms energy: -169.285500 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -525.665851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.665851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.774841 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.494 local terms energy: -138.736021 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -710.845043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.845043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.984479 (E_RNA) where: Base-Base interactions energy: -500.740 where: short stacking energy: -211.732 Base-Backbone interact. energy: -0.017 local terms energy: -210.228058 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -61.075 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -702.784554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.784554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.022179 (E_RNA) where: Base-Base interactions energy: -500.028 where: short stacking energy: -216.387 Base-Backbone interact. energy: -1.020 local terms energy: -201.973828 where: bonds (distance) C4'-P energy: -32.755 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -67.449 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -695.605559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.605559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.779250 (E_RNA) where: Base-Base interactions energy: -486.582 where: short stacking energy: -205.957 Base-Backbone interact. energy: -0.276 local terms energy: -208.920944 where: bonds (distance) C4'-P energy: -36.152 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -64.653 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -668.087622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.087622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.609047 (E_RNA) where: Base-Base interactions energy: -481.132 where: short stacking energy: -192.915 Base-Backbone interact. energy: -0.102 local terms energy: -187.374903 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -53.454 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -663.957676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.957676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.284629 (E_RNA) where: Base-Base interactions energy: -468.783 where: short stacking energy: -198.096 Base-Backbone interact. energy: -0.552 local terms energy: -194.949418 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -655.236766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.236766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.212662 (E_RNA) where: Base-Base interactions energy: -468.182 where: short stacking energy: -182.293 Base-Backbone interact. energy: -0.418 local terms energy: -187.612774 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -59.583 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -588.112858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.112858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235449 (E_RNA) where: Base-Base interactions energy: -434.806 where: short stacking energy: -179.088 Base-Backbone interact. energy: -0.285 local terms energy: -154.144217 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -560.584737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722427 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -163.831 Base-Backbone interact. energy: 0.196 local terms energy: -154.281192 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -591.878042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.878042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.690112 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.138 local terms energy: -180.296608 where: bonds (distance) C4'-P energy: -35.199 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -575.627736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.340650 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.257 local terms energy: -178.669828 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -723.460655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.460655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.654438 (E_RNA) where: Base-Base interactions energy: -500.651 where: short stacking energy: -204.390 Base-Backbone interact. energy: -0.736 local terms energy: -222.266887 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -43.681 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -695.220140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.220140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.339738 (E_RNA) where: Base-Base interactions energy: -483.308 where: short stacking energy: -198.863 Base-Backbone interact. energy: -1.061 local terms energy: -210.971361 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -58.533 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -694.483026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.483026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.758928 (E_RNA) where: Base-Base interactions energy: -492.756 where: short stacking energy: -203.872 Base-Backbone interact. energy: -0.276 local terms energy: -201.726902 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -672.342946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.342946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.962257 (E_RNA) where: Base-Base interactions energy: -467.104 where: short stacking energy: -185.076 Base-Backbone interact. energy: -0.720 local terms energy: -205.138134 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -54.304 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -662.386431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.386431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.611439 (E_RNA) where: Base-Base interactions energy: -461.539 where: short stacking energy: -184.990 Base-Backbone interact. energy: 0.128 local terms energy: -201.200181 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -56.383 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -631.136813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.136813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.596140 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -176.441 Base-Backbone interact. energy: -0.175 local terms energy: -195.180988 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -42.221 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -58.605 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -611.340091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.727335 (E_RNA) where: Base-Base interactions energy: -443.861 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.825 local terms energy: -167.041520 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -615.018266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.018266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.432510 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -160.752 Base-Backbone interact. energy: -0.117 local terms energy: -183.612319 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -559.577534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.577534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264754 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.095 local terms energy: -155.138297 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -549.717214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.717214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.064230 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -155.343 Base-Backbone interact. energy: 0.165 local terms energy: -151.719119 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -719.993141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.993141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.026152 (E_RNA) where: Base-Base interactions energy: -499.168 where: short stacking energy: -210.272 Base-Backbone interact. energy: -0.003 local terms energy: -220.854286 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -67.829 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -693.265852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.265852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.583901 (E_RNA) where: Base-Base interactions energy: -488.172 where: short stacking energy: -192.814 Base-Backbone interact. energy: -0.015 local terms energy: -205.397396 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -29.203 tors. eta vs tors. theta energy: -62.520 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -675.933104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.933104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.154856 (E_RNA) where: Base-Base interactions energy: -484.008 where: short stacking energy: -204.760 Base-Backbone interact. energy: -0.032 local terms energy: -192.115439 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -62.162 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -678.751082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.751082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.365571 (E_RNA) where: Base-Base interactions energy: -463.714 where: short stacking energy: -197.181 Base-Backbone interact. energy: 0.785 local terms energy: -216.436211 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -59.142 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -645.944628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.944628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.012627 (E_RNA) where: Base-Base interactions energy: -448.113 where: short stacking energy: -178.242 Base-Backbone interact. energy: -0.429 local terms energy: -197.470335 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -641.790782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.790782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.377941 (E_RNA) where: Base-Base interactions energy: -445.369 where: short stacking energy: -185.686 Base-Backbone interact. energy: -0.046 local terms energy: -196.963583 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -610.955012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.955012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.230547 (E_RNA) where: Base-Base interactions energy: -435.180 where: short stacking energy: -179.015 Base-Backbone interact. energy: -0.343 local terms energy: -175.707615 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -606.521318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.521318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.743861 (E_RNA) where: Base-Base interactions energy: -434.578 where: short stacking energy: -163.151 Base-Backbone interact. energy: 0.210 local terms energy: -172.375509 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -52.270 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -551.174101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.281168 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.223 local terms energy: -143.176325 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -558.042540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.042540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.524763 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.194 local terms energy: -143.693207 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -713.520501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.520501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.600327 (E_RNA) where: Base-Base interactions energy: -494.916 where: short stacking energy: -204.590 Base-Backbone interact. energy: -0.298 local terms energy: -218.385759 where: bonds (distance) C4'-P energy: -37.856 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -66.612 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -685.442665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.442665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.949518 (E_RNA) where: Base-Base interactions energy: -480.213 where: short stacking energy: -193.631 Base-Backbone interact. energy: -0.152 local terms energy: -205.584612 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -32.562 tors. eta vs tors. theta energy: -55.508 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -694.720925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.720925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.621566 (E_RNA) where: Base-Base interactions energy: -486.095 where: short stacking energy: -203.313 Base-Backbone interact. energy: -0.134 local terms energy: -209.392546 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -37.650 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -663.608311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.608311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.144965 (E_RNA) where: Base-Base interactions energy: -458.555 where: short stacking energy: -190.874 Base-Backbone interact. energy: -0.301 local terms energy: -205.288331 where: bonds (distance) C4'-P energy: -37.477 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -665.352790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.352790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.609278 (E_RNA) where: Base-Base interactions energy: -472.515 where: short stacking energy: -196.018 Base-Backbone interact. energy: 0.381 local terms energy: -193.475269 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -59.267 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -637.629004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.629004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.036089 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -188.154 Base-Backbone interact. energy: -0.291 local terms energy: -189.687709 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -614.519343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.519343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.982040 (E_RNA) where: Base-Base interactions energy: -437.050 where: short stacking energy: -175.436 Base-Backbone interact. energy: -0.558 local terms energy: -177.374180 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -596.848697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.848697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613147 (E_RNA) where: Base-Base interactions energy: -414.102 where: short stacking energy: -183.895 Base-Backbone interact. energy: 1.187 local terms energy: -184.698460 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -56.710 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -544.581337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.581337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.860292 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -145.263 Base-Backbone interact. energy: -0.165 local terms energy: -151.158723 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -552.696050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.696050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.225787 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -147.712 Base-Backbone interact. energy: -0.558 local terms energy: -161.556791 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -705.908426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.908426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.296288 (E_RNA) where: Base-Base interactions energy: -491.430 where: short stacking energy: -207.807 Base-Backbone interact. energy: -0.570 local terms energy: -214.296904 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -697.289965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.289965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.848152 (E_RNA) where: Base-Base interactions energy: -491.006 where: short stacking energy: -210.217 Base-Backbone interact. energy: -0.403 local terms energy: -206.438907 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -39.345 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -61.966 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -673.772837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.772837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.906931 (E_RNA) where: Base-Base interactions energy: -487.460 where: short stacking energy: -198.283 Base-Backbone interact. energy: -0.322 local terms energy: -186.125125 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -672.710828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.710828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.121055 (E_RNA) where: Base-Base interactions energy: -462.085 where: short stacking energy: -192.364 Base-Backbone interact. energy: 0.011 local terms energy: -211.047376 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -641.612519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.612519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.898607 (E_RNA) where: Base-Base interactions energy: -451.078 where: short stacking energy: -191.438 Base-Backbone interact. energy: -0.195 local terms energy: -190.625525 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -38.955 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -53.924 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -644.244343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.244343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.436181 (E_RNA) where: Base-Base interactions energy: -464.616 where: short stacking energy: -188.684 Base-Backbone interact. energy: -0.979 local terms energy: -178.840774 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -635.370811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.370811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.869955 (E_RNA) where: Base-Base interactions energy: -453.738 where: short stacking energy: -178.480 Base-Backbone interact. energy: -0.040 local terms energy: -182.091425 where: bonds (distance) C4'-P energy: -31.201 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -599.887136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.887136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.809251 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -182.158 Base-Backbone interact. energy: -0.378 local terms energy: -174.552868 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -591.804739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.804739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.028315 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.835 local terms energy: -163.633872 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -566.005359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.005359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.040624 (E_RNA) where: Base-Base interactions energy: -403.196 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.228 local terms energy: -163.616544 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -709.151510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.151510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.698451 (E_RNA) where: Base-Base interactions energy: -503.005 where: short stacking energy: -212.790 Base-Backbone interact. energy: -0.371 local terms energy: -206.322355 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -58.238 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -693.113168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.113168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.437159 (E_RNA) where: Base-Base interactions energy: -472.090 where: short stacking energy: -198.000 Base-Backbone interact. energy: -0.215 local terms energy: -221.132660 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -682.533183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.533183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.816439 (E_RNA) where: Base-Base interactions energy: -483.851 where: short stacking energy: -212.288 Base-Backbone interact. energy: -0.018 local terms energy: -198.947129 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -676.699875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.699875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.006281 (E_RNA) where: Base-Base interactions energy: -473.280 where: short stacking energy: -207.936 Base-Backbone interact. energy: -0.115 local terms energy: -203.611976 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -659.264907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.264907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.127591 (E_RNA) where: Base-Base interactions energy: -463.244 where: short stacking energy: -187.712 Base-Backbone interact. energy: -0.068 local terms energy: -197.816410 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -61.152 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -652.197956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.197956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.203247 (E_RNA) where: Base-Base interactions energy: -459.143 where: short stacking energy: -184.988 Base-Backbone interact. energy: -0.262 local terms energy: -194.797996 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -34.422 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -56.489 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -624.596259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.596259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.733180 (E_RNA) where: Base-Base interactions energy: -442.439 where: short stacking energy: -175.776 Base-Backbone interact. energy: -0.041 local terms energy: -182.253044 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -583.458784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.458784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781517 (E_RNA) where: Base-Base interactions energy: -423.305 where: short stacking energy: -177.896 Base-Backbone interact. energy: 2.181 local terms energy: -162.657234 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -579.089748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.089748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.399186 (E_RNA) where: Base-Base interactions energy: -408.762 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.137 local terms energy: -170.500182 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -565.814727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.814727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136805 (E_RNA) where: Base-Base interactions energy: -397.684 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.115 local terms energy: -168.337856 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -713.018380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.018380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.240347 (E_RNA) where: Base-Base interactions energy: -503.636 where: short stacking energy: -205.459 Base-Backbone interact. energy: -0.043 local terms energy: -209.562011 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -688.198451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.198451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.940264 (E_RNA) where: Base-Base interactions energy: -485.549 where: short stacking energy: -221.352 Base-Backbone interact. energy: 1.242 local terms energy: -204.633203 where: bonds (distance) C4'-P energy: -35.216 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -681.051756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.051756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.276825 (E_RNA) where: Base-Base interactions energy: -468.469 where: short stacking energy: -191.794 Base-Backbone interact. energy: -0.211 local terms energy: -212.596793 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -57.366 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -676.115707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.115707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.432493 (E_RNA) where: Base-Base interactions energy: -479.564 where: short stacking energy: -204.388 Base-Backbone interact. energy: -0.612 local terms energy: -196.256465 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -62.254 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -666.211683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.211683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.902082 (E_RNA) where: Base-Base interactions energy: -470.355 where: short stacking energy: -205.447 Base-Backbone interact. energy: -1.205 local terms energy: -195.341690 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -640.515244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.515244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.242807 (E_RNA) where: Base-Base interactions energy: -455.206 where: short stacking energy: -192.845 Base-Backbone interact. energy: 2.091 local terms energy: -188.127341 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -622.958285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.958285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.749991 (E_RNA) where: Base-Base interactions energy: -441.770 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.108 local terms energy: -181.872098 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -53.264 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -588.032669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.032669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.800446 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -176.593 Base-Backbone interact. energy: -0.135 local terms energy: -177.477972 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -577.335861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.335861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230603 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -165.354 Base-Backbone interact. energy: -1.781 local terms energy: -167.032522 where: bonds (distance) C4'-P energy: -33.741 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -591.732596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409760 (E_RNA) where: Base-Base interactions energy: -425.060 where: short stacking energy: -169.490 Base-Backbone interact. energy: -0.092 local terms energy: -168.257585 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -53.841 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -720.214153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.214153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.322621 (E_RNA) where: Base-Base interactions energy: -506.058 where: short stacking energy: -226.102 Base-Backbone interact. energy: -0.102 local terms energy: -214.162144 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -67.857 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -698.588445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.588445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.081717 (E_RNA) where: Base-Base interactions energy: -480.592 where: short stacking energy: -212.995 Base-Backbone interact. energy: -0.012 local terms energy: -218.477801 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -680.084483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.084483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.392729 (E_RNA) where: Base-Base interactions energy: -474.025 where: short stacking energy: -195.761 Base-Backbone interact. energy: -0.119 local terms energy: -206.249168 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -31.532 tors. eta vs tors. theta energy: -63.783 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -664.897541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.897541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.239894 (E_RNA) where: Base-Base interactions energy: -477.105 where: short stacking energy: -201.784 Base-Backbone interact. energy: -0.458 local terms energy: -187.676605 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -655.597397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.597397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.452053 (E_RNA) where: Base-Base interactions energy: -460.678 where: short stacking energy: -179.496 Base-Backbone interact. energy: -0.729 local terms energy: -195.045212 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -38.106 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -652.414033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.414033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.592023 (E_RNA) where: Base-Base interactions energy: -455.632 where: short stacking energy: -190.770 Base-Backbone interact. energy: -0.176 local terms energy: -197.784275 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -29.818 tors. eta vs tors. theta energy: -59.391 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -616.728997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.728997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.235111 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -176.314 Base-Backbone interact. energy: -0.851 local terms energy: -186.471168 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -37.443 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -605.975194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.975194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.674811 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.383 local terms energy: -179.530099 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -585.723079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.723079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.584240 (E_RNA) where: Base-Base interactions energy: -416.353 where: short stacking energy: -171.840 Base-Backbone interact. energy: 4.869 local terms energy: -175.100663 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -548.692157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.692157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.213517 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -148.043 Base-Backbone interact. energy: 0.851 local terms energy: -162.919895 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -704.074950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.074950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.368096 (E_RNA) where: Base-Base interactions energy: -493.256 where: short stacking energy: -206.407 Base-Backbone interact. energy: 5.165 local terms energy: -216.277668 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -691.386242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.386242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.208962 (E_RNA) where: Base-Base interactions energy: -481.172 where: short stacking energy: -205.246 Base-Backbone interact. energy: -0.138 local terms energy: -210.899069 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -699.121492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.121492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.742579 (E_RNA) where: Base-Base interactions energy: -489.775 where: short stacking energy: -197.854 Base-Backbone interact. energy: -0.149 local terms energy: -209.818784 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -65.574 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -674.820614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.820614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.456595 (E_RNA) where: Base-Base interactions energy: -467.842 where: short stacking energy: -194.495 Base-Backbone interact. energy: -0.240 local terms energy: -207.373771 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -30.070 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -651.782759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.782759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.161062 (E_RNA) where: Base-Base interactions energy: -466.788 where: short stacking energy: -188.255 Base-Backbone interact. energy: -0.080 local terms energy: -185.292968 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -655.078861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.078861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.285907 (E_RNA) where: Base-Base interactions energy: -460.935 where: short stacking energy: -185.699 Base-Backbone interact. energy: -0.017 local terms energy: -194.333701 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -63.474 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -629.151761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.151761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.212056 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -178.041 Base-Backbone interact. energy: -0.094 local terms energy: -197.561148 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -613.521954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.521954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.689842 (E_RNA) where: Base-Base interactions energy: -430.728 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.754 local terms energy: -182.208708 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -56.740 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -570.005603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.005603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381902 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.230 local terms energy: -159.559999 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -573.232090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.232090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.324638 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.132 local terms energy: -166.236987 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -706.509545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.509545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.848991 (E_RNA) where: Base-Base interactions energy: -495.876 where: short stacking energy: -211.977 Base-Backbone interact. energy: -0.095 local terms energy: -210.877723 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -712.246739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.246739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.403582 (E_RNA) where: Base-Base interactions energy: -495.985 where: short stacking energy: -214.165 Base-Backbone interact. energy: -0.001 local terms energy: -216.417549 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -689.409882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.409882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.627697 (E_RNA) where: Base-Base interactions energy: -474.185 where: short stacking energy: -201.542 Base-Backbone interact. energy: -0.043 local terms energy: -215.399346 where: bonds (distance) C4'-P energy: -36.186 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -63.837 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -668.998344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.998344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.171098 (E_RNA) where: Base-Base interactions energy: -480.384 where: short stacking energy: -196.803 Base-Backbone interact. energy: -0.004 local terms energy: -188.783671 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -658.544403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.544403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.987354 (E_RNA) where: Base-Base interactions energy: -467.785 where: short stacking energy: -186.056 Base-Backbone interact. energy: 0.364 local terms energy: -191.565819 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -58.684 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -649.349922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.349922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.532349 (E_RNA) where: Base-Base interactions energy: -459.084 where: short stacking energy: -189.384 Base-Backbone interact. energy: -0.706 local terms energy: -189.742438 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -36.798 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -625.961253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.961253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.384145 (E_RNA) where: Base-Base interactions energy: -431.883 where: short stacking energy: -183.150 Base-Backbone interact. energy: 0.016 local terms energy: -194.517147 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -41.275 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -627.256643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.256643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.466501 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.343 local terms energy: -203.698230 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -37.971 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -59.272 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -560.044649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340748 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -146.627 Base-Backbone interact. energy: -0.290 local terms energy: -158.018253 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -37.696 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -581.645867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.645867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.281495 (E_RNA) where: Base-Base interactions energy: -417.846 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.430 local terms energy: -164.006268 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -705.389677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.389677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.508876 (E_RNA) where: Base-Base interactions energy: -496.229 where: short stacking energy: -203.924 Base-Backbone interact. energy: -0.300 local terms energy: -208.979450 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -63.714 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -701.812568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.812568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.888903 (E_RNA) where: Base-Base interactions energy: -484.191 where: short stacking energy: -213.888 Base-Backbone interact. energy: -0.031 local terms energy: -217.666387 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -679.276831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.276831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.722076 (E_RNA) where: Base-Base interactions energy: -470.558 where: short stacking energy: -186.326 Base-Backbone interact. energy: -0.007 local terms energy: -209.157525 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -665.176348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.176348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.535887 (E_RNA) where: Base-Base interactions energy: -459.422 where: short stacking energy: -187.843 Base-Backbone interact. energy: 0.140 local terms energy: -206.253425 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -36.838 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -62.590 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -642.689181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.689181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.151050 (E_RNA) where: Base-Base interactions energy: -445.646 where: short stacking energy: -183.626 Base-Backbone interact. energy: 3.204 local terms energy: -200.709252 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -643.270220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.270220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.598537 (E_RNA) where: Base-Base interactions energy: -442.290 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.216 local terms energy: -201.092405 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -615.997784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.997784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.467858 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -172.495 Base-Backbone interact. energy: -0.094 local terms energy: -189.827008 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -60.438 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -600.034749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.034749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.675301 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.019 local terms energy: -181.191039 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -546.939370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.595135 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -155.017 Base-Backbone interact. energy: 2.456 local terms energy: -151.309852 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -579.871444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.871444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223817 (E_RNA) where: Base-Base interactions energy: -423.987 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.326 local terms energy: -155.911249 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -707.403109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.403109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.713068 (E_RNA) where: Base-Base interactions energy: -505.310 where: short stacking energy: -204.671 Base-Backbone interact. energy: -0.013 local terms energy: -202.390454 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -694.323161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.323161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.440953 (E_RNA) where: Base-Base interactions energy: -483.607 where: short stacking energy: -198.399 Base-Backbone interact. energy: -1.056 local terms energy: -209.778836 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -685.975692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.975692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.845007 (E_RNA) where: Base-Base interactions energy: -489.836 where: short stacking energy: -207.050 Base-Backbone interact. energy: -0.036 local terms energy: -196.972804 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -674.752568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.752568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.889572 (E_RNA) where: Base-Base interactions energy: -475.284 where: short stacking energy: -194.683 Base-Backbone interact. energy: -0.210 local terms energy: -199.395677 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -57.453 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -660.637452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.637452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.014022 (E_RNA) where: Base-Base interactions energy: -466.770 where: short stacking energy: -202.987 Base-Backbone interact. energy: -0.058 local terms energy: -195.186033 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -621.347220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.347220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.813420 (E_RNA) where: Base-Base interactions energy: -442.908 where: short stacking energy: -191.526 Base-Backbone interact. energy: -0.035 local terms energy: -178.870101 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -634.775734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.775734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.695341 (E_RNA) where: Base-Base interactions energy: -436.043 where: short stacking energy: -170.261 Base-Backbone interact. energy: 1.122 local terms energy: -200.774229 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -621.096778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.096778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.843373 (E_RNA) where: Base-Base interactions energy: -449.105 where: short stacking energy: -185.180 Base-Backbone interact. energy: -0.139 local terms energy: -172.598553 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -60.145 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -574.538299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032202 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.129 local terms energy: -172.235917 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -527.239057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.239057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.726514 (E_RNA) where: Base-Base interactions energy: -377.933 where: short stacking energy: -143.890 Base-Backbone interact. energy: -0.186 local terms energy: -149.607739 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -714.440117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.440117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.077280 (E_RNA) where: Base-Base interactions energy: -490.004 where: short stacking energy: -208.491 Base-Backbone interact. energy: -0.062 local terms energy: -225.010940 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -46.422 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -686.350506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.350506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.598687 (E_RNA) where: Base-Base interactions energy: -482.629 where: short stacking energy: -209.557 Base-Backbone interact. energy: 0.941 local terms energy: -204.910189 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -683.391346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.391346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.641372 (E_RNA) where: Base-Base interactions energy: -469.250 where: short stacking energy: -204.080 Base-Backbone interact. energy: -0.047 local terms energy: -214.345012 where: bonds (distance) C4'-P energy: -38.849 bonds (distance) P-C4' energy: -38.679 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -677.451708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.451708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.868009 (E_RNA) where: Base-Base interactions energy: -468.318 where: short stacking energy: -202.626 Base-Backbone interact. energy: -0.094 local terms energy: -209.456719 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -64.856 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -653.487657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.487657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.110557 (E_RNA) where: Base-Base interactions energy: -468.634 where: short stacking energy: -195.017 Base-Backbone interact. energy: 0.048 local terms energy: -185.525091 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -632.342966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.342966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.584022 (E_RNA) where: Base-Base interactions energy: -446.450 where: short stacking energy: -184.446 Base-Backbone interact. energy: 1.613 local terms energy: -187.746424 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -609.588899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.588899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.741707 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -173.505 Base-Backbone interact. energy: 0.153 local terms energy: -174.732031 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -616.049169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.049169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.554625 (E_RNA) where: Base-Base interactions energy: -444.342 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.926 local terms energy: -171.286307 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -574.982078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458454 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.097 local terms energy: -172.219686 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -540.166162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.166162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.764049 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -155.557 Base-Backbone interact. energy: 2.023 local terms energy: -149.260810 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -712.047896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.047896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.975354 (E_RNA) where: Base-Base interactions energy: -491.787 where: short stacking energy: -210.692 Base-Backbone interact. energy: -0.108 local terms energy: -221.080412 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -691.813534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.813534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.985622 (E_RNA) where: Base-Base interactions energy: -488.701 where: short stacking energy: -211.607 Base-Backbone interact. energy: 0.884 local terms energy: -204.168064 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -683.675174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.675174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.136992 (E_RNA) where: Base-Base interactions energy: -472.030 where: short stacking energy: -205.035 Base-Backbone interact. energy: -0.204 local terms energy: -211.903070 where: bonds (distance) C4'-P energy: -36.927 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -64.649 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -649.685192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.685192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.195673 (E_RNA) where: Base-Base interactions energy: -454.960 where: short stacking energy: -184.750 Base-Backbone interact. energy: -0.974 local terms energy: -194.261125 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -651.365281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.365281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.693706 (E_RNA) where: Base-Base interactions energy: -466.833 where: short stacking energy: -185.985 Base-Backbone interact. energy: -0.966 local terms energy: -185.894307 where: bonds (distance) C4'-P energy: -34.847 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -60.890 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -639.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.706232 (E_RNA) where: Base-Base interactions energy: -455.709 where: short stacking energy: -195.814 Base-Backbone interact. energy: 1.074 local terms energy: -186.071727 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -640.254839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.254839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.379364 (E_RNA) where: Base-Base interactions energy: -453.484 where: short stacking energy: -188.976 Base-Backbone interact. energy: -0.107 local terms energy: -186.788077 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -615.826068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.826068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.370686 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.204 local terms energy: -176.438117 where: bonds (distance) C4'-P energy: -33.875 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -559.641512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.641512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.176952 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -151.958 Base-Backbone interact. energy: -1.428 local terms energy: -171.021668 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -533.669974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.669601 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -149.929 Base-Backbone interact. energy: 0.204 local terms energy: -150.814795 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -709.421386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.421386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.673381 (E_RNA) where: Base-Base interactions energy: -492.831 where: short stacking energy: -201.759 Base-Backbone interact. energy: -0.111 local terms energy: -216.731143 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -64.579 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -690.083570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.083570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.645218 (E_RNA) where: Base-Base interactions energy: -479.016 where: short stacking energy: -200.400 Base-Backbone interact. energy: -0.278 local terms energy: -211.351231 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -38.439 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -36.660 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -697.072606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.072606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.336700 (E_RNA) where: Base-Base interactions energy: -481.763 where: short stacking energy: -214.520 Base-Backbone interact. energy: 1.033 local terms energy: -216.606065 where: bonds (distance) C4'-P energy: -38.524 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -62.731 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -678.311367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.311367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.878280 (E_RNA) where: Base-Base interactions energy: -487.687 where: short stacking energy: -193.526 Base-Backbone interact. energy: -0.184 local terms energy: -191.006797 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -648.479892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.479892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.567637 (E_RNA) where: Base-Base interactions energy: -453.921 where: short stacking energy: -185.230 Base-Backbone interact. energy: -0.004 local terms energy: -195.643122 where: bonds (distance) C4'-P energy: -36.066 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -62.514 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -643.657168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.657168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.794025 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -175.272 Base-Backbone interact. energy: -0.568 local terms energy: -201.534267 where: bonds (distance) C4'-P energy: -39.869 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -626.640794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.640794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.717782 (E_RNA) where: Base-Base interactions energy: -439.411 where: short stacking energy: -170.869 Base-Backbone interact. energy: -0.095 local terms energy: -187.212526 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -600.359695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.359695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.847410 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -180.113 Base-Backbone interact. energy: -0.113 local terms energy: -170.376247 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -57.643 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -556.249496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702250 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -155.568 Base-Backbone interact. energy: 1.356 local terms energy: -163.601984 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -549.423090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997956 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -149.022 Base-Backbone interact. energy: 1.512 local terms energy: -147.689868 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -707.211682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.211682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.657103 (E_RNA) where: Base-Base interactions energy: -497.010 where: short stacking energy: -220.532 Base-Backbone interact. energy: 0.760 local terms energy: -211.406355 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -68.590 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -683.685813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.685813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.058558 (E_RNA) where: Base-Base interactions energy: -480.526 where: short stacking energy: -199.280 Base-Backbone interact. energy: -1.114 local terms energy: -202.418237 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -693.541445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.541445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.914477 (E_RNA) where: Base-Base interactions energy: -481.377 where: short stacking energy: -202.254 Base-Backbone interact. energy: -0.177 local terms energy: -213.360856 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -64.123 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -673.837842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.837842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.909715 (E_RNA) where: Base-Base interactions energy: -468.925 where: short stacking energy: -194.677 Base-Backbone interact. energy: -0.964 local terms energy: -204.020349 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -62.248 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -655.860956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.860956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.285270 (E_RNA) where: Base-Base interactions energy: -471.879 where: short stacking energy: -197.345 Base-Backbone interact. energy: -0.226 local terms energy: -184.180423 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -639.416136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.416136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.963286 (E_RNA) where: Base-Base interactions energy: -454.795 where: short stacking energy: -185.225 Base-Backbone interact. energy: 1.940 local terms energy: -187.107969 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -59.193 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -624.116972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.116972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.809732 (E_RNA) where: Base-Base interactions energy: -442.595 where: short stacking energy: -185.686 Base-Backbone interact. energy: -0.195 local terms energy: -182.020391 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -55.764 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -605.406221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.406221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.666326 (E_RNA) where: Base-Base interactions energy: -426.708 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.040 local terms energy: -178.919272 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -57.187 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -550.287919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.287919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.914961 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -155.774 Base-Backbone interact. energy: 0.328 local terms energy: -161.493956 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -539.557687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.557687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.223686 (E_RNA) where: Base-Base interactions energy: -372.990 where: short stacking energy: -140.803 Base-Backbone interact. energy: 0.048 local terms energy: -167.281108 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -693.023141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.023141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.128243 (E_RNA) where: Base-Base interactions energy: -483.351 where: short stacking energy: -195.515 Base-Backbone interact. energy: -0.122 local terms energy: -209.655536 where: bonds (distance) C4'-P energy: -36.225 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -65.589 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -711.691996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.691996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.915647 (E_RNA) where: Base-Base interactions energy: -491.606 where: short stacking energy: -200.351 Base-Backbone interact. energy: 0.325 local terms energy: -220.634990 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -682.880344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.880344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.091672 (E_RNA) where: Base-Base interactions energy: -491.337 where: short stacking energy: -204.463 Base-Backbone interact. energy: -0.043 local terms energy: -191.712397 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -663.106175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.106175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.608297 (E_RNA) where: Base-Base interactions energy: -472.927 where: short stacking energy: -196.217 Base-Backbone interact. energy: -0.150 local terms energy: -190.531273 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -55.091 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -663.677193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.677193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.964085 (E_RNA) where: Base-Base interactions energy: -468.656 where: short stacking energy: -201.570 Base-Backbone interact. energy: -0.151 local terms energy: -195.157021 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -58.622 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -641.491052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.491052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.488367 (E_RNA) where: Base-Base interactions energy: -451.059 where: short stacking energy: -188.669 Base-Backbone interact. energy: -0.235 local terms energy: -191.194318 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -644.874932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.874932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.333478 (E_RNA) where: Base-Base interactions energy: -454.178 where: short stacking energy: -177.832 Base-Backbone interact. energy: -0.004 local terms energy: -191.150824 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -574.115288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.115288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.612467 (E_RNA) where: Base-Base interactions energy: -407.647 where: short stacking energy: -167.472 Base-Backbone interact. energy: 0.104 local terms energy: -167.069296 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -577.084062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.084062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.615551 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.218 local terms energy: -163.426115 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -552.508407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.508407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.149032 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -165.326 Base-Backbone interact. energy: -1.745 local terms energy: -142.430705 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -11.940 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -712.689791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.689791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.370650 (E_RNA) where: Base-Base interactions energy: -504.081 where: short stacking energy: -202.257 Base-Backbone interact. energy: -0.196 local terms energy: -209.094296 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -42.944 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -65.015 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -697.968902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.968902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.134294 (E_RNA) where: Base-Base interactions energy: -490.366 where: short stacking energy: -204.468 Base-Backbone interact. energy: 0.242 local terms energy: -208.010028 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -701.607430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.607430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.828182 (E_RNA) where: Base-Base interactions energy: -484.446 where: short stacking energy: -207.459 Base-Backbone interact. energy: -1.488 local terms energy: -215.894760 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -67.419 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -672.088307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.088307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.866207 (E_RNA) where: Base-Base interactions energy: -468.512 where: short stacking energy: -193.000 Base-Backbone interact. energy: -0.008 local terms energy: -204.345745 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -659.734298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.734298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.385368 (E_RNA) where: Base-Base interactions energy: -451.783 where: short stacking energy: -186.396 Base-Backbone interact. energy: -0.043 local terms energy: -208.559879 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -64.207 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -661.454209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.454209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.820515 (E_RNA) where: Base-Base interactions energy: -465.044 where: short stacking energy: -196.559 Base-Backbone interact. energy: 0.526 local terms energy: -197.302188 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -596.066680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.066680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.555857 (E_RNA) where: Base-Base interactions energy: -410.085 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.565 local terms energy: -187.905833 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -53.060 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -611.892937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.309493 (E_RNA) where: Base-Base interactions energy: -431.590 where: short stacking energy: -177.360 Base-Backbone interact. energy: -0.192 local terms energy: -180.527097 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -578.340588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.340588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471775 (E_RNA) where: Base-Base interactions energy: -410.862 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.829 local terms energy: -166.780750 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -584.677258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.677258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932583 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.840 local terms energy: -160.940824 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -721.135489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.135489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.533278 (E_RNA) where: Base-Base interactions energy: -499.367 where: short stacking energy: -217.041 Base-Backbone interact. energy: -0.070 local terms energy: -222.096533 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -695.737768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.737768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.140937 (E_RNA) where: Base-Base interactions energy: -488.719 where: short stacking energy: -203.237 Base-Backbone interact. energy: -0.008 local terms energy: -207.413895 where: bonds (distance) C4'-P energy: -35.194 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -681.213797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.213797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.643745 (E_RNA) where: Base-Base interactions energy: -476.570 where: short stacking energy: -202.441 Base-Backbone interact. energy: -0.004 local terms energy: -205.070173 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -679.396098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.396098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.657726 (E_RNA) where: Base-Base interactions energy: -474.013 where: short stacking energy: -191.250 Base-Backbone interact. energy: -0.055 local terms energy: -205.589407 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -63.342 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -655.817107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.817107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.071351 (E_RNA) where: Base-Base interactions energy: -454.379 where: short stacking energy: -186.268 Base-Backbone interact. energy: -0.520 local terms energy: -201.172620 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -61.082 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -636.870043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.870043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.235100 (E_RNA) where: Base-Base interactions energy: -450.257 where: short stacking energy: -184.502 Base-Backbone interact. energy: 0.482 local terms energy: -187.460461 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -57.620 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -606.722476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.722476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.276271 (E_RNA) where: Base-Base interactions energy: -423.659 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.202 local terms energy: -183.414418 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -58.304 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -601.724999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.724999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.434156 (E_RNA) where: Base-Base interactions energy: -445.115 where: short stacking energy: -173.833 Base-Backbone interact. energy: -0.310 local terms energy: -157.009409 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -599.740694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.740694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.020745 (E_RNA) where: Base-Base interactions energy: -424.102 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.009 local terms energy: -175.909609 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -585.738443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.448572 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -181.330 Base-Backbone interact. energy: -1.101 local terms energy: -158.005760 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -707.523752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.523752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.444470 (E_RNA) where: Base-Base interactions energy: -511.005 where: short stacking energy: -204.849 Base-Backbone interact. energy: -0.027 local terms energy: -198.412530 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -680.281705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.281705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.673688 (E_RNA) where: Base-Base interactions energy: -479.404 where: short stacking energy: -200.181 Base-Backbone interact. energy: -0.004 local terms energy: -201.265074 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -36.264 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -61.405 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -681.427143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.427143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.684180 (E_RNA) where: Base-Base interactions energy: -472.996 where: short stacking energy: -208.548 Base-Backbone interact. energy: -0.230 local terms energy: -208.458146 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -64.270 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -672.672438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.672438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.072686 (E_RNA) where: Base-Base interactions energy: -474.773 where: short stacking energy: -199.537 Base-Backbone interact. energy: -0.062 local terms energy: -198.237908 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -63.565 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -651.658285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.658285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.933819 (E_RNA) where: Base-Base interactions energy: -463.826 where: short stacking energy: -195.298 Base-Backbone interact. energy: -0.573 local terms energy: -187.535107 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -34.649 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -630.199837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.199837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.622225 (E_RNA) where: Base-Base interactions energy: -456.578 where: short stacking energy: -183.638 Base-Backbone interact. energy: -0.153 local terms energy: -173.891424 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -618.106461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.106461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.199359 (E_RNA) where: Base-Base interactions energy: -435.031 where: short stacking energy: -182.223 Base-Backbone interact. energy: -0.031 local terms energy: -184.137208 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -53.778 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -571.473896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.473896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.016485 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.249 local terms energy: -151.085640 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -590.057472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.686511 (E_RNA) where: Base-Base interactions energy: -413.582 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.044 local terms energy: -177.061246 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -36.453 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -559.720679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.720679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.212454 (E_RNA) where: Base-Base interactions energy: -392.902 where: short stacking energy: -159.115 Base-Backbone interact. energy: -1.059 local terms energy: -166.252347 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -712.545160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.545160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.772711 (E_RNA) where: Base-Base interactions energy: -500.950 where: short stacking energy: -211.532 Base-Backbone interact. energy: -0.007 local terms energy: -211.815674 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -66.892 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -686.955895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.955895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.097290 (E_RNA) where: Base-Base interactions energy: -484.894 where: short stacking energy: -206.558 Base-Backbone interact. energy: -0.352 local terms energy: -201.851455 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -29.705 tors. eta vs tors. theta energy: -61.430 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -673.663336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.663336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.231348 (E_RNA) where: Base-Base interactions energy: -484.056 where: short stacking energy: -194.280 Base-Backbone interact. energy: -0.124 local terms energy: -190.051522 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -656.924145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.924145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.045919 (E_RNA) where: Base-Base interactions energy: -456.117 where: short stacking energy: -195.456 Base-Backbone interact. energy: -0.257 local terms energy: -200.671217 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -661.160067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.160067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.311479 (E_RNA) where: Base-Base interactions energy: -466.827 where: short stacking energy: -194.771 Base-Backbone interact. energy: -0.134 local terms energy: -194.350443 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -636.570015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.570015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.782479 (E_RNA) where: Base-Base interactions energy: -458.754 where: short stacking energy: -182.682 Base-Backbone interact. energy: -0.143 local terms energy: -177.885612 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -612.636323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.636323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.662353 (E_RNA) where: Base-Base interactions energy: -434.360 where: short stacking energy: -177.217 Base-Backbone interact. energy: -0.880 local terms energy: -178.421836 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -54.494 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -591.185616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.185616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.532636 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -173.366 Base-Backbone interact. energy: -0.085 local terms energy: -165.179748 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -578.728607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.728607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.113086 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.326 local terms energy: -171.936748 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -595.287084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.287084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.822498 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -161.187 Base-Backbone interact. energy: 0.887 local terms energy: -187.169982 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -52.110 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -716.925646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.925646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.095196 (E_RNA) where: Base-Base interactions energy: -492.348 where: short stacking energy: -209.252 Base-Backbone interact. energy: -0.069 local terms energy: -224.678176 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -36.646 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -691.884279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.884279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.258290 (E_RNA) where: Base-Base interactions energy: -491.408 where: short stacking energy: -216.515 Base-Backbone interact. energy: -0.035 local terms energy: -200.815633 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -687.140212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.140212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.681542 (E_RNA) where: Base-Base interactions energy: -485.266 where: short stacking energy: -201.755 Base-Backbone interact. energy: -0.028 local terms energy: -202.388355 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -62.287 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -682.197657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.197657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.555945 (E_RNA) where: Base-Base interactions energy: -462.799 where: short stacking energy: -194.048 Base-Backbone interact. energy: -0.328 local terms energy: -219.428698 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -658.507338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.507338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.877036 (E_RNA) where: Base-Base interactions energy: -465.101 where: short stacking energy: -201.698 Base-Backbone interact. energy: 0.332 local terms energy: -194.109003 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -631.629218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.629218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.231925 (E_RNA) where: Base-Base interactions energy: -452.908 where: short stacking energy: -177.896 Base-Backbone interact. energy: -0.200 local terms energy: -179.124282 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -37.765 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -628.982660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.982660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.221201 (E_RNA) where: Base-Base interactions energy: -454.090 where: short stacking energy: -191.390 Base-Backbone interact. energy: -1.148 local terms energy: -173.983405 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -595.810000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.810000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.414054 (E_RNA) where: Base-Base interactions energy: -430.428 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.830 local terms energy: -165.155678 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -605.109983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.109983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.272631 (E_RNA) where: Base-Base interactions energy: -444.075 where: short stacking energy: -175.412 Base-Backbone interact. energy: -0.227 local terms energy: -161.970733 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -52.145 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -571.961662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.961662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980736 (E_RNA) where: Base-Base interactions energy: -408.530 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.409 local terms energy: -164.042456 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -705.772492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.772492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.404958 (E_RNA) where: Base-Base interactions energy: -491.541 where: short stacking energy: -202.095 Base-Backbone interact. energy: -0.017 local terms energy: -214.847030 where: bonds (distance) C4'-P energy: -33.042 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -65.003 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -695.870192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.870192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.217524 (E_RNA) where: Base-Base interactions energy: -486.545 where: short stacking energy: -208.361 Base-Backbone interact. energy: -0.167 local terms energy: -209.505851 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -46.467 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -64.750 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -697.174236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.174236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.717784 (E_RNA) where: Base-Base interactions energy: -492.232 where: short stacking energy: -214.638 Base-Backbone interact. energy: -0.014 local terms energy: -205.471937 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -64.316 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -678.309639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.309639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.931921 (E_RNA) where: Base-Base interactions energy: -460.485 where: short stacking energy: -200.069 Base-Backbone interact. energy: 0.460 local terms energy: -218.906069 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -661.285136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.285136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.282937 (E_RNA) where: Base-Base interactions energy: -463.479 where: short stacking energy: -197.236 Base-Backbone interact. energy: -0.122 local terms energy: -198.681873 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -632.616559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.616559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.720421 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -189.879 Base-Backbone interact. energy: 0.281 local terms energy: -187.231666 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -56.354 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -618.729330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.729330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.128002 (E_RNA) where: Base-Base interactions energy: -443.080 where: short stacking energy: -184.370 Base-Backbone interact. energy: -0.988 local terms energy: -175.059870 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -605.564361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.564361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292448 (E_RNA) where: Base-Base interactions energy: -424.287 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.282 local terms energy: -182.723076 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -37.193 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -598.825549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.919149 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -176.990 Base-Backbone interact. energy: -0.235 local terms energy: -171.819715 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -597.581922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.581922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081202 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -168.888 Base-Backbone interact. energy: -0.010 local terms energy: -183.096694 where: bonds (distance) C4'-P energy: -34.773 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -717.172339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.172339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.777121 (E_RNA) where: Base-Base interactions energy: -512.661 where: short stacking energy: -202.216 Base-Backbone interact. energy: -0.114 local terms energy: -205.001984 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -64.172 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -698.305050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.305050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.436615 (E_RNA) where: Base-Base interactions energy: -486.038 where: short stacking energy: -210.277 Base-Backbone interact. energy: -0.052 local terms energy: -212.346074 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -63.904 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -697.266564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.266564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.965191 (E_RNA) where: Base-Base interactions energy: -481.470 where: short stacking energy: -208.888 Base-Backbone interact. energy: -0.249 local terms energy: -216.246901 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -64.840 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -680.580414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.580414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.805551 (E_RNA) where: Base-Base interactions energy: -483.092 where: short stacking energy: -211.198 Base-Backbone interact. energy: -0.366 local terms energy: -197.348160 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -33.362 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -64.430 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -657.662043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.662043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.894228 (E_RNA) where: Base-Base interactions energy: -463.957 where: short stacking energy: -202.030 Base-Backbone interact. energy: -0.256 local terms energy: -193.681016 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -614.501692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.501692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.264461 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -167.845 Base-Backbone interact. energy: -0.304 local terms energy: -178.680970 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -620.217849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.217849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.969669 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -188.546 Base-Backbone interact. energy: -0.021 local terms energy: -188.790360 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -57.952 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -612.575552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.575552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.827504 (E_RNA) where: Base-Base interactions energy: -425.163 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.085 local terms energy: -187.579721 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -615.052442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.052442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.365042 (E_RNA) where: Base-Base interactions energy: -444.898 where: short stacking energy: -184.432 Base-Backbone interact. energy: -0.009 local terms energy: -172.457501 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -57.693 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -573.891807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.891807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.309866 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.216 local terms energy: -167.262455 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -710.796937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.796937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.154986 (E_RNA) where: Base-Base interactions energy: -489.346 where: short stacking energy: -213.098 Base-Backbone interact. energy: 0.733 local terms energy: -222.541878 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -66.261 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -687.362800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.362800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.765066 (E_RNA) where: Base-Base interactions energy: -478.003 where: short stacking energy: -198.708 Base-Backbone interact. energy: -0.012 local terms energy: -209.749342 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -63.889 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -688.017979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.017979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.553273 (E_RNA) where: Base-Base interactions energy: -488.638 where: short stacking energy: -202.282 Base-Backbone interact. energy: -2.007 local terms energy: -197.908013 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -67.666 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -679.739223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.739223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.250593 (E_RNA) where: Base-Base interactions energy: -474.510 where: short stacking energy: -201.295 Base-Backbone interact. energy: -0.312 local terms energy: -205.427775 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -661.722491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.722491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.017244 (E_RNA) where: Base-Base interactions energy: -467.635 where: short stacking energy: -199.416 Base-Backbone interact. energy: -0.010 local terms energy: -194.371580 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -64.672 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -627.880874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.880874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.458611 (E_RNA) where: Base-Base interactions energy: -432.967 where: short stacking energy: -179.224 Base-Backbone interact. energy: -0.775 local terms energy: -194.717001 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -53.298 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -624.396523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.396523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.637056 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -177.391 Base-Backbone interact. energy: -0.030 local terms energy: -185.001352 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -56.749 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -619.803373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.803373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.991939 (E_RNA) where: Base-Base interactions energy: -455.622 where: short stacking energy: -194.313 Base-Backbone interact. energy: -0.010 local terms energy: -164.359704 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -586.922928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.922928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.490653 (E_RNA) where: Base-Base interactions energy: -411.062 where: short stacking energy: -162.742 Base-Backbone interact. energy: 0.771 local terms energy: -177.199502 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -564.946613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601664 (E_RNA) where: Base-Base interactions energy: -394.699 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.112 local terms energy: -170.790339 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -705.464018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.464018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.357650 (E_RNA) where: Base-Base interactions energy: -492.203 where: short stacking energy: -192.710 Base-Backbone interact. energy: -0.734 local terms energy: -213.419846 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -59.579 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -685.075771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.075771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.196846 (E_RNA) where: Base-Base interactions energy: -490.706 where: short stacking energy: -195.404 Base-Backbone interact. energy: -1.090 local terms energy: -193.401174 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -672.248269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.248269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.459764 (E_RNA) where: Base-Base interactions energy: -486.101 where: short stacking energy: -195.703 Base-Backbone interact. energy: -0.300 local terms energy: -186.058887 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -678.964766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.964766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.193795 (E_RNA) where: Base-Base interactions energy: -476.903 where: short stacking energy: -195.494 Base-Backbone interact. energy: -0.199 local terms energy: -202.091119 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -57.807 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -668.923550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.923550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.559772 (E_RNA) where: Base-Base interactions energy: -475.850 where: short stacking energy: -195.709 Base-Backbone interact. energy: -0.673 local terms energy: -193.037416 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -59.346 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -636.156740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.156740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.617361 (E_RNA) where: Base-Base interactions energy: -458.331 where: short stacking energy: -187.539 Base-Backbone interact. energy: -0.140 local terms energy: -178.146582 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -57.197 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -631.926483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.926483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.262747 (E_RNA) where: Base-Base interactions energy: -446.176 where: short stacking energy: -182.618 Base-Backbone interact. energy: -0.098 local terms energy: -185.988622 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -616.439063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.439063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.608759 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -179.900 Base-Backbone interact. energy: -0.259 local terms energy: -185.977578 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -582.416273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.416273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.795643 (E_RNA) where: Base-Base interactions energy: -396.677 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.114 local terms energy: -186.004188 where: bonds (distance) C4'-P energy: -37.494 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -576.265295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.732451 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.718 local terms energy: -168.203315 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -710.565799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.565799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.253944 (E_RNA) where: Base-Base interactions energy: -484.686 where: short stacking energy: -206.514 Base-Backbone interact. energy: -0.198 local terms energy: -226.369806 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -691.625223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.625223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.968231 (E_RNA) where: Base-Base interactions energy: -481.724 where: short stacking energy: -213.247 Base-Backbone interact. energy: -0.443 local terms energy: -209.801108 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -41.545 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -64.839 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -682.616428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.616428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.391733 (E_RNA) where: Base-Base interactions energy: -475.953 where: short stacking energy: -201.922 Base-Backbone interact. energy: -0.090 local terms energy: -207.348081 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -44.842 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -56.830 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -681.439532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.439532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.870239 (E_RNA) where: Base-Base interactions energy: -468.070 where: short stacking energy: -202.998 Base-Backbone interact. energy: -0.084 local terms energy: -213.716157 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -650.365590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.365590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.084307 (E_RNA) where: Base-Base interactions energy: -470.647 where: short stacking energy: -180.772 Base-Backbone interact. energy: 0.160 local terms energy: -180.597316 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -58.869 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -642.018558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.018558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.629334 (E_RNA) where: Base-Base interactions energy: -453.741 where: short stacking energy: -193.716 Base-Backbone interact. energy: -0.591 local terms energy: -188.297816 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -612.320334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.320334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.459683 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -181.521 Base-Backbone interact. energy: -0.339 local terms energy: -174.921285 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -55.811 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -591.039540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.378693 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -172.904 Base-Backbone interact. energy: -0.101 local terms energy: -152.647788 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -595.082614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.937175 (E_RNA) where: Base-Base interactions energy: -420.073 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.324 local terms energy: -175.539723 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -585.548471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.548471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.888494 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -174.101 Base-Backbone interact. energy: -0.318 local terms energy: -166.234671 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -697.825830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.825830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.908352 (E_RNA) where: Base-Base interactions energy: -484.126 where: short stacking energy: -202.984 Base-Backbone interact. energy: -0.106 local terms energy: -213.675672 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -60.392 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -703.658814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.658814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.876645 (E_RNA) where: Base-Base interactions energy: -499.916 where: short stacking energy: -211.939 Base-Backbone interact. energy: -0.012 local terms energy: -203.949611 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -37.951 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -674.393161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.393161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.219465 (E_RNA) where: Base-Base interactions energy: -479.970 where: short stacking energy: -186.414 Base-Backbone interact. energy: 0.681 local terms energy: -196.931039 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -662.561998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.561998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.208965 (E_RNA) where: Base-Base interactions energy: -460.985 where: short stacking energy: -187.711 Base-Backbone interact. energy: 1.769 local terms energy: -203.992956 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -59.812 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -648.472289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.472289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.277722 (E_RNA) where: Base-Base interactions energy: -454.501 where: short stacking energy: -185.099 Base-Backbone interact. energy: -0.239 local terms energy: -194.537045 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -645.219542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.219542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.443629 (E_RNA) where: Base-Base interactions energy: -448.363 where: short stacking energy: -197.081 Base-Backbone interact. energy: -0.545 local terms energy: -196.535275 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -63.571 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -646.978354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.978354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.468460 (E_RNA) where: Base-Base interactions energy: -450.419 where: short stacking energy: -194.571 Base-Backbone interact. energy: -0.039 local terms energy: -197.010584 where: bonds (distance) C4'-P energy: -32.656 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -627.273682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.273682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.607390 (E_RNA) where: Base-Base interactions energy: -448.428 where: short stacking energy: -181.597 Base-Backbone interact. energy: -0.113 local terms energy: -179.066534 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -592.424155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.424155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937063 (E_RNA) where: Base-Base interactions energy: -407.738 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.532 local terms energy: -184.666560 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -561.249228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.249228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783997 (E_RNA) where: Base-Base interactions energy: -396.082 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.019 local terms energy: -165.682976 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -699.924986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.924986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.196248 (E_RNA) where: Base-Base interactions energy: -482.145 where: short stacking energy: -206.305 Base-Backbone interact. energy: -0.039 local terms energy: -218.012231 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -703.774292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.774292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.334296 (E_RNA) where: Base-Base interactions energy: -481.502 where: short stacking energy: -216.783 Base-Backbone interact. energy: -2.160 local terms energy: -220.672484 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -685.031367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.031367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.635099 (E_RNA) where: Base-Base interactions energy: -483.554 where: short stacking energy: -204.096 Base-Backbone interact. energy: 0.298 local terms energy: -202.379483 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -667.779504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.779504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.067182 (E_RNA) where: Base-Base interactions energy: -457.366 where: short stacking energy: -191.976 Base-Backbone interact. energy: -0.358 local terms energy: -210.343260 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -644.624209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.624209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.766926 (E_RNA) where: Base-Base interactions energy: -454.505 where: short stacking energy: -195.275 Base-Backbone interact. energy: 0.209 local terms energy: -190.470422 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -57.157 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -643.872668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.872668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.135548 (E_RNA) where: Base-Base interactions energy: -461.237 where: short stacking energy: -192.009 Base-Backbone interact. energy: -0.304 local terms energy: -182.594301 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -58.329 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -635.630130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.630130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.459583 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -177.650 Base-Backbone interact. energy: -0.341 local terms energy: -193.476049 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -54.949 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -632.369498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.369498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.051541 (E_RNA) where: Base-Base interactions energy: -444.781 where: short stacking energy: -194.172 Base-Backbone interact. energy: -0.030 local terms energy: -188.240033 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -600.344111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.344111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.727654 (E_RNA) where: Base-Base interactions energy: -426.266 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.150 local terms energy: -174.311519 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -563.537400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.388093 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.687 local terms energy: -161.886474 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -692.710021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.710021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.987376 (E_RNA) where: Base-Base interactions energy: -496.084 where: short stacking energy: -200.398 Base-Backbone interact. energy: -1.619 local terms energy: -197.284610 where: bonds (distance) C4'-P energy: -38.750 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -62.461 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -710.564349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.564349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.234268 (E_RNA) where: Base-Base interactions energy: -489.845 where: short stacking energy: -197.079 Base-Backbone interact. energy: -0.143 local terms energy: -221.246051 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -46.610 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -67.228 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -688.518684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.518684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.757788 (E_RNA) where: Base-Base interactions energy: -487.254 where: short stacking energy: -199.164 Base-Backbone interact. energy: 0.777 local terms energy: -203.281544 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -59.061 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -679.902283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.902283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.264764 (E_RNA) where: Base-Base interactions energy: -470.714 where: short stacking energy: -193.726 Base-Backbone interact. energy: -0.367 local terms energy: -209.184066 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -660.615449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.615449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.767032 (E_RNA) where: Base-Base interactions energy: -458.319 where: short stacking energy: -202.634 Base-Backbone interact. energy: -0.020 local terms energy: -202.428175 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -65.568 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -626.414412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.414412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.742290 (E_RNA) where: Base-Base interactions energy: -456.427 where: short stacking energy: -177.348 Base-Backbone interact. energy: 0.001 local terms energy: -170.316703 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -642.878130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.878130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.306135 (E_RNA) where: Base-Base interactions energy: -445.659 where: short stacking energy: -188.285 Base-Backbone interact. energy: -0.611 local terms energy: -198.035338 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -61.369 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -617.100552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.100552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.054602 (E_RNA) where: Base-Base interactions energy: -425.137 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.041 local terms energy: -192.876804 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -610.613918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.613918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.039061 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -176.749 Base-Backbone interact. energy: -0.155 local terms energy: -169.564518 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -553.420264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.420264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.458098 (E_RNA) where: Base-Base interactions energy: -393.521 where: short stacking energy: -155.620 Base-Backbone interact. energy: -0.868 local terms energy: -160.069822 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -707.691970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.691970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.161759 (E_RNA) where: Base-Base interactions energy: -487.977 where: short stacking energy: -216.692 Base-Backbone interact. energy: -1.458 local terms energy: -218.726469 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -699.179849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.179849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.952224 (E_RNA) where: Base-Base interactions energy: -495.885 where: short stacking energy: -198.897 Base-Backbone interact. energy: 2.054 local terms energy: -206.121837 where: bonds (distance) C4'-P energy: -33.043 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -688.576975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.576975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.762979 (E_RNA) where: Base-Base interactions energy: -478.968 where: short stacking energy: -190.471 Base-Backbone interact. energy: -0.046 local terms energy: -209.748755 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -61.457 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -674.773412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.773412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.093379 (E_RNA) where: Base-Base interactions energy: -478.090 where: short stacking energy: -196.387 Base-Backbone interact. energy: 5.786 local terms energy: -202.788828 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -649.838700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.838700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.091964 (E_RNA) where: Base-Base interactions energy: -452.788 where: short stacking energy: -192.112 Base-Backbone interact. energy: -0.784 local terms energy: -196.519833 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -34.400 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -63.957 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -653.614819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.614819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.959612 (E_RNA) where: Base-Base interactions energy: -466.704 where: short stacking energy: -197.840 Base-Backbone interact. energy: -0.056 local terms energy: -187.199223 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -624.036370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.036370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.360774 (E_RNA) where: Base-Base interactions energy: -452.210 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.450 local terms energy: -171.701086 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -55.170 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -616.512563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.512563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.270089 (E_RNA) where: Base-Base interactions energy: -445.443 where: short stacking energy: -180.820 Base-Backbone interact. energy: -0.290 local terms energy: -171.536457 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -55.277 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -621.344004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.344004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.355252 (E_RNA) where: Base-Base interactions energy: -440.227 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.843 local terms energy: -181.285186 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -571.408033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.701974 (E_RNA) where: Base-Base interactions energy: -403.606 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.066 local terms energy: -168.029665 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -706.946755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.946755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.660655 (E_RNA) where: Base-Base interactions energy: -500.675 where: short stacking energy: -197.912 Base-Backbone interact. energy: -0.466 local terms energy: -206.519625 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -701.187966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.187966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.427573 (E_RNA) where: Base-Base interactions energy: -487.588 where: short stacking energy: -212.889 Base-Backbone interact. energy: -0.001 local terms energy: -213.838885 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -67.645 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -675.857885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.857885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.570526 (E_RNA) where: Base-Base interactions energy: -477.422 where: short stacking energy: -195.303 Base-Backbone interact. energy: -0.135 local terms energy: -199.013893 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -680.996350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.996350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.228067 (E_RNA) where: Base-Base interactions energy: -476.036 where: short stacking energy: -197.533 Base-Backbone interact. energy: -0.137 local terms energy: -205.055175 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -63.878 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -667.560701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.560701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.951859 (E_RNA) where: Base-Base interactions energy: -455.501 where: short stacking energy: -192.328 Base-Backbone interact. energy: -0.100 local terms energy: -212.349959 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -653.462778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.462778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.657954 (E_RNA) where: Base-Base interactions energy: -465.012 where: short stacking energy: -187.650 Base-Backbone interact. energy: -0.378 local terms energy: -188.267775 where: bonds (distance) C4'-P energy: -34.887 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -615.556228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.556228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.887423 (E_RNA) where: Base-Base interactions energy: -430.870 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.109 local terms energy: -184.908701 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -618.285584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.285584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.708208 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -184.581 Base-Backbone interact. energy: 1.452 local terms energy: -181.286702 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -619.519211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.519211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.546980 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -181.361 Base-Backbone interact. energy: -0.236 local terms energy: -191.226786 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -545.357932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.357932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.603908 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -151.886 Base-Backbone interact. energy: -1.255 local terms energy: -158.364267 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -696.372307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.372307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.065123 (E_RNA) where: Base-Base interactions energy: -500.069 where: short stacking energy: -193.636 Base-Backbone interact. energy: -0.292 local terms energy: -196.703427 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -700.490681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.490681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.154682 (E_RNA) where: Base-Base interactions energy: -496.728 where: short stacking energy: -200.541 Base-Backbone interact. energy: -0.936 local terms energy: -203.490793 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -63.189 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -690.214292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.214292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.319042 (E_RNA) where: Base-Base interactions energy: -490.448 where: short stacking energy: -191.269 Base-Backbone interact. energy: -0.079 local terms energy: -201.791960 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -38.074 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -60.905 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -667.296643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.296643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.628495 (E_RNA) where: Base-Base interactions energy: -461.847 where: short stacking energy: -186.523 Base-Backbone interact. energy: -1.322 local terms energy: -204.459371 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -61.531 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -660.098008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.098008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.423354 (E_RNA) where: Base-Base interactions energy: -476.692 where: short stacking energy: -195.682 Base-Backbone interact. energy: -0.260 local terms energy: -183.470915 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -644.604751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.604751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.371857 (E_RNA) where: Base-Base interactions energy: -440.398 where: short stacking energy: -186.962 Base-Backbone interact. energy: -0.227 local terms energy: -204.746295 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -39.309 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -641.691023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.691023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.214488 (E_RNA) where: Base-Base interactions energy: -459.998 where: short stacking energy: -185.156 Base-Backbone interact. energy: -0.267 local terms energy: -181.949163 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -618.347366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.347366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.734433 (E_RNA) where: Base-Base interactions energy: -431.357 where: short stacking energy: -179.614 Base-Backbone interact. energy: -0.002 local terms energy: -187.374903 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -56.836 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -616.510672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.510672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.286370 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -180.306 Base-Backbone interact. energy: -0.626 local terms energy: -182.354753 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -544.415304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.415304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.562789 (E_RNA) where: Base-Base interactions energy: -399.028 where: short stacking energy: -153.542 Base-Backbone interact. energy: 2.721 local terms energy: -148.255760 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -706.685994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.685994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.715438 (E_RNA) where: Base-Base interactions energy: -498.374 where: short stacking energy: -197.212 Base-Backbone interact. energy: -0.311 local terms energy: -208.030241 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -58.544 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -699.935193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.935193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.213813 (E_RNA) where: Base-Base interactions energy: -487.982 where: short stacking energy: -211.420 Base-Backbone interact. energy: -0.647 local terms energy: -211.584120 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -67.216 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -675.707654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.707654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.876230 (E_RNA) where: Base-Base interactions energy: -474.062 where: short stacking energy: -199.480 Base-Backbone interact. energy: -0.784 local terms energy: -201.030258 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -680.817013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.817013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.888133 (E_RNA) where: Base-Base interactions energy: -473.519 where: short stacking energy: -210.292 Base-Backbone interact. energy: -0.182 local terms energy: -207.187579 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -63.492 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -661.843183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.843183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.316814 (E_RNA) where: Base-Base interactions energy: -457.070 where: short stacking energy: -193.966 Base-Backbone interact. energy: -0.059 local terms energy: -205.187492 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -641.382139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.382139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.718087 (E_RNA) where: Base-Base interactions energy: -456.985 where: short stacking energy: -183.470 Base-Backbone interact. energy: 0.568 local terms energy: -185.301675 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -58.074 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -641.660215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.660215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.894053 (E_RNA) where: Base-Base interactions energy: -450.960 where: short stacking energy: -184.998 Base-Backbone interact. energy: -0.809 local terms energy: -190.124458 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -34.052 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -626.497435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.497435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.954293 (E_RNA) where: Base-Base interactions energy: -450.936 where: short stacking energy: -167.208 Base-Backbone interact. energy: -0.298 local terms energy: -175.720466 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -55.611 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -598.125144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.125144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059535 (E_RNA) where: Base-Base interactions energy: -413.405 where: short stacking energy: -181.299 Base-Backbone interact. energy: -0.163 local terms energy: -185.491800 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -536.465108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.465108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.123189 (E_RNA) where: Base-Base interactions energy: -375.182 where: short stacking energy: -155.905 Base-Backbone interact. energy: 0.817 local terms energy: -162.758012 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -709.375639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.375639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.884450 (E_RNA) where: Base-Base interactions energy: -501.308 where: short stacking energy: -204.137 Base-Backbone interact. energy: -0.073 local terms energy: -208.503328 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -703.017348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.017348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.312061 (E_RNA) where: Base-Base interactions energy: -489.796 where: short stacking energy: -208.588 Base-Backbone interact. energy: -0.017 local terms energy: -213.498857 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -40.694 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -677.124716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.124716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.482822 (E_RNA) where: Base-Base interactions energy: -467.722 where: short stacking energy: -201.159 Base-Backbone interact. energy: -0.194 local terms energy: -209.566380 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -60.094 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -681.949416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.949416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.321483 (E_RNA) where: Base-Base interactions energy: -475.028 where: short stacking energy: -194.930 Base-Backbone interact. energy: -0.174 local terms energy: -207.119456 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -60.926 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -653.068814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.068814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.600407 (E_RNA) where: Base-Base interactions energy: -447.927 where: short stacking energy: -188.181 Base-Backbone interact. energy: -0.050 local terms energy: -205.623788 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -62.907 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -625.719210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.719210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.333377 (E_RNA) where: Base-Base interactions energy: -447.751 where: short stacking energy: -197.236 Base-Backbone interact. energy: -0.174 local terms energy: -178.408392 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -60.827 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -624.480004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.480004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.920909 (E_RNA) where: Base-Base interactions energy: -446.864 where: short stacking energy: -180.389 Base-Backbone interact. energy: -0.200 local terms energy: -177.857125 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -591.893286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.893286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.618291 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -173.361 Base-Backbone interact. energy: 1.508 local terms energy: -187.060112 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -55.587 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -585.333210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.333210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.396060 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -162.956 Base-Backbone interact. energy: -0.040 local terms energy: -158.849463 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -549.800997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.800997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.279350 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.192 local terms energy: -158.779857 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -44.276 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -700.971629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.971629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.533420 (E_RNA) where: Base-Base interactions energy: -486.084 where: short stacking energy: -198.518 Base-Backbone interact. energy: -0.021 local terms energy: -215.427720 where: bonds (distance) C4'-P energy: -39.674 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -694.533932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.533932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.579132 (E_RNA) where: Base-Base interactions energy: -479.877 where: short stacking energy: -199.039 Base-Backbone interact. energy: 0.801 local terms energy: -215.503137 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -62.468 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -679.470844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.470844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.160800 (E_RNA) where: Base-Base interactions energy: -473.796 where: short stacking energy: -183.691 Base-Backbone interact. energy: -0.885 local terms energy: -205.479481 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -663.308252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.308252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.589488 (E_RNA) where: Base-Base interactions energy: -472.374 where: short stacking energy: -178.482 Base-Backbone interact. energy: -0.007 local terms energy: -191.207793 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -651.405938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.405938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.635072 (E_RNA) where: Base-Base interactions energy: -457.712 where: short stacking energy: -193.528 Base-Backbone interact. energy: -0.015 local terms energy: -193.907754 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -656.975836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.975836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.112030 (E_RNA) where: Base-Base interactions energy: -458.096 where: short stacking energy: -200.908 Base-Backbone interact. energy: -0.642 local terms energy: -198.374739 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -58.555 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -632.858787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.858787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.166601 (E_RNA) where: Base-Base interactions energy: -444.438 where: short stacking energy: -186.133 Base-Backbone interact. energy: -0.199 local terms energy: -189.529321 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -592.407881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.407881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.870967 (E_RNA) where: Base-Base interactions energy: -421.871 where: short stacking energy: -182.093 Base-Backbone interact. energy: 0.177 local terms energy: -171.176356 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -37.082 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -533.283328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.283328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.850103 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -141.783 Base-Backbone interact. energy: 2.631 local terms energy: -157.134524 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -559.090792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.090792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.690002 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.065 local terms energy: -162.250194 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -710.883825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.883825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.199653 (E_RNA) where: Base-Base interactions energy: -501.148 where: short stacking energy: -207.526 Base-Backbone interact. energy: -0.006 local terms energy: -210.045216 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -698.188173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.188173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.621671 (E_RNA) where: Base-Base interactions energy: -496.504 where: short stacking energy: -211.568 Base-Backbone interact. energy: -0.712 local terms energy: -201.405207 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -60.789 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -689.786838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.786838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.688413 (E_RNA) where: Base-Base interactions energy: -470.686 where: short stacking energy: -197.347 Base-Backbone interact. energy: -0.029 local terms energy: -219.972926 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -669.941933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.941933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.349785 (E_RNA) where: Base-Base interactions energy: -472.299 where: short stacking energy: -200.000 Base-Backbone interact. energy: -0.918 local terms energy: -197.132406 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -65.316 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -650.648139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.648139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.247326 (E_RNA) where: Base-Base interactions energy: -468.078 where: short stacking energy: -191.141 Base-Backbone interact. energy: -0.264 local terms energy: -182.905608 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -640.375186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.375186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.525016 (E_RNA) where: Base-Base interactions energy: -446.019 where: short stacking energy: -185.850 Base-Backbone interact. energy: -0.801 local terms energy: -193.705855 where: bonds (distance) C4'-P energy: -40.288 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -603.218896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.441140 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.632 local terms energy: -169.227327 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -563.165643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.165643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331579 (E_RNA) where: Base-Base interactions energy: -404.844 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.238 local terms energy: -158.249263 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -543.077475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.077475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947754 (E_RNA) where: Base-Base interactions energy: -388.790 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.264 local terms energy: -154.893427 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -33.545 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -590.953890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.953890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.154808 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -175.348 Base-Backbone interact. energy: -0.290 local terms energy: -173.635837 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -715.241293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.241293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.606453 (E_RNA) where: Base-Base interactions energy: -498.731 where: short stacking energy: -204.458 Base-Backbone interact. energy: -0.018 local terms energy: -216.857806 where: bonds (distance) C4'-P energy: -41.373 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -67.097 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -693.523054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.523054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.754336 (E_RNA) where: Base-Base interactions energy: -476.484 where: short stacking energy: -202.627 Base-Backbone interact. energy: -0.235 local terms energy: -217.035765 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -683.069786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.069786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.763890 (E_RNA) where: Base-Base interactions energy: -482.343 where: short stacking energy: -205.758 Base-Backbone interact. energy: -0.128 local terms energy: -201.293177 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -658.430045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.430045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.070558 (E_RNA) where: Base-Base interactions energy: -479.965 where: short stacking energy: -195.781 Base-Backbone interact. energy: -0.195 local terms energy: -178.910172 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -56.144 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -641.323583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.323583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.640196 (E_RNA) where: Base-Base interactions energy: -461.934 where: short stacking energy: -178.469 Base-Backbone interact. energy: 1.934 local terms energy: -181.639894 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -628.161262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.161262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.952245 (E_RNA) where: Base-Base interactions energy: -436.909 where: short stacking energy: -182.420 Base-Backbone interact. energy: -0.767 local terms energy: -191.276499 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -55.111 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -594.518022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.922376 (E_RNA) where: Base-Base interactions energy: -406.326 where: short stacking energy: -166.828 Base-Backbone interact. energy: -1.277 local terms energy: -187.319614 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -51.566 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -604.393484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.393484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.859877 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -171.527 Base-Backbone interact. energy: -0.089 local terms energy: -173.850184 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -618.639789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.639789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.033973 (E_RNA) where: Base-Base interactions energy: -448.288 where: short stacking energy: -180.465 Base-Backbone interact. energy: 0.945 local terms energy: -171.691591 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -525.261482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.261482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.779187 (E_RNA) where: Base-Base interactions energy: -385.161 where: short stacking energy: -152.139 Base-Backbone interact. energy: 0.124 local terms energy: -140.741675 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -724.818890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.818890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.556731 (E_RNA) where: Base-Base interactions energy: -511.108 where: short stacking energy: -213.496 Base-Backbone interact. energy: -0.149 local terms energy: -214.299924 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -678.339150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.339150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.602486 (E_RNA) where: Base-Base interactions energy: -469.547 where: short stacking energy: -195.174 Base-Backbone interact. energy: -0.106 local terms energy: -208.949433 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -63.799 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -683.270001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.270001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.317803 (E_RNA) where: Base-Base interactions energy: -486.013 where: short stacking energy: -209.412 Base-Backbone interact. energy: -0.055 local terms energy: -197.249740 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -63.728 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -666.970219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.970219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.542692 (E_RNA) where: Base-Base interactions energy: -482.750 where: short stacking energy: -195.372 Base-Backbone interact. energy: -0.077 local terms energy: -184.715718 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -40.810 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -653.484106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.484106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.770280 (E_RNA) where: Base-Base interactions energy: -470.995 where: short stacking energy: -198.009 Base-Backbone interact. energy: -0.117 local terms energy: -182.658163 where: bonds (distance) C4'-P energy: -34.420 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -630.002970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.002970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.452411 (E_RNA) where: Base-Base interactions energy: -444.842 where: short stacking energy: -183.523 Base-Backbone interact. energy: -0.181 local terms energy: -185.428635 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -618.238018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.238018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.123444 (E_RNA) where: Base-Base interactions energy: -444.558 where: short stacking energy: -187.011 Base-Backbone interact. energy: -0.049 local terms energy: -174.515959 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -625.531119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.531119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.794761 (E_RNA) where: Base-Base interactions energy: -452.312 where: short stacking energy: -193.871 Base-Backbone interact. energy: -0.041 local terms energy: -173.441151 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -580.421685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.421685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.180379 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.460 local terms energy: -160.972759 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -570.253436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.253436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642850 (E_RNA) where: Base-Base interactions energy: -407.731 where: short stacking energy: -167.876 Base-Backbone interact. energy: 0.282 local terms energy: -163.193848 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -705.021155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.021155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.238954 (E_RNA) where: Base-Base interactions energy: -490.347 where: short stacking energy: -206.830 Base-Backbone interact. energy: -0.038 local terms energy: -214.854140 where: bonds (distance) C4'-P energy: -35.019 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -65.338 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -698.779788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.779788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.866337 (E_RNA) where: Base-Base interactions energy: -484.518 where: short stacking energy: -200.039 Base-Backbone interact. energy: -0.335 local terms energy: -214.013649 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -65.119 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -672.849797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.849797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.240891 (E_RNA) where: Base-Base interactions energy: -488.379 where: short stacking energy: -205.609 Base-Backbone interact. energy: -0.461 local terms energy: -184.400866 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -667.903136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.903136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.307428 (E_RNA) where: Base-Base interactions energy: -474.184 where: short stacking energy: -186.556 Base-Backbone interact. energy: 0.711 local terms energy: -194.834640 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -58.474 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -645.769238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.769238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.890988 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -188.139 Base-Backbone interact. energy: -0.547 local terms energy: -194.725989 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -53.963 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -642.129609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.129609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.291377 (E_RNA) where: Base-Base interactions energy: -458.408 where: short stacking energy: -173.199 Base-Backbone interact. energy: 0.610 local terms energy: -184.493484 where: bonds (distance) C4'-P energy: -35.970 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -623.009375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.009375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.167135 (E_RNA) where: Base-Base interactions energy: -445.203 where: short stacking energy: -176.379 Base-Backbone interact. energy: -0.490 local terms energy: -177.474497 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -604.120188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.120188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.511190 (E_RNA) where: Base-Base interactions energy: -431.867 where: short stacking energy: -182.852 Base-Backbone interact. energy: 1.036 local terms energy: -173.680449 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -57.251 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -554.984653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.984653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.150928 (E_RNA) where: Base-Base interactions energy: -397.251 where: short stacking energy: -151.626 Base-Backbone interact. energy: -1.425 local terms energy: -156.475286 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -544.492475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.492475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.916952 (E_RNA) where: Base-Base interactions energy: -378.805 where: short stacking energy: -148.659 Base-Backbone interact. energy: -1.102 local terms energy: -166.010412 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -714.117416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.117416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.736869 (E_RNA) where: Base-Base interactions energy: -504.663 where: short stacking energy: -213.323 Base-Backbone interact. energy: 0.669 local terms energy: -210.742859 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -698.045567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.045567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.393066 (E_RNA) where: Base-Base interactions energy: -487.959 where: short stacking energy: -205.262 Base-Backbone interact. energy: -0.118 local terms energy: -210.315731 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -62.088 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -657.533696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.533696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.678906 (E_RNA) where: Base-Base interactions energy: -468.591 where: short stacking energy: -192.557 Base-Backbone interact. energy: -0.007 local terms energy: -189.080303 where: bonds (distance) C4'-P energy: -32.083 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -55.905 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -659.439447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.439447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.635992 (E_RNA) where: Base-Base interactions energy: -482.907 where: short stacking energy: -190.842 Base-Backbone interact. energy: -0.326 local terms energy: -176.403129 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -669.458551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.458551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.090268 (E_RNA) where: Base-Base interactions energy: -461.118 where: short stacking energy: -198.685 Base-Backbone interact. energy: -0.398 local terms energy: -208.574312 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -33.935 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -635.561185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.561185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.084107 (E_RNA) where: Base-Base interactions energy: -443.943 where: short stacking energy: -181.111 Base-Backbone interact. energy: -0.337 local terms energy: -191.803976 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -636.872417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.872417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.321246 (E_RNA) where: Base-Base interactions energy: -436.496 where: short stacking energy: -184.733 Base-Backbone interact. energy: -0.840 local terms energy: -199.985036 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -629.287111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.287111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.481403 (E_RNA) where: Base-Base interactions energy: -454.178 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.417 local terms energy: -174.886455 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -58.112 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -552.567710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.567710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.748345 (E_RNA) where: Base-Base interactions energy: -387.016 where: short stacking energy: -147.807 Base-Backbone interact. energy: -1.238 local terms energy: -165.494384 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -553.012128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.012128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612612 (E_RNA) where: Base-Base interactions energy: -386.129 where: short stacking energy: -156.950 Base-Backbone interact. energy: 1.257 local terms energy: -168.740845 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -713.456613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.456613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.888751 (E_RNA) where: Base-Base interactions energy: -499.388 where: short stacking energy: -216.831 Base-Backbone interact. energy: -0.005 local terms energy: -214.495643 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -61.700 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -714.144553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.144553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.616609 (E_RNA) where: Base-Base interactions energy: -503.136 where: short stacking energy: -214.752 Base-Backbone interact. energy: -0.420 local terms energy: -211.061144 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -665.894460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.894460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.346957 (E_RNA) where: Base-Base interactions energy: -462.223 where: short stacking energy: -199.631 Base-Backbone interact. energy: 0.834 local terms energy: -204.958180 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -58.873 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -675.508344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.508344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.195517 (E_RNA) where: Base-Base interactions energy: -471.964 where: short stacking energy: -191.552 Base-Backbone interact. energy: -1.815 local terms energy: -202.417019 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -664.415397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.415397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.983112 (E_RNA) where: Base-Base interactions energy: -460.065 where: short stacking energy: -189.112 Base-Backbone interact. energy: 0.237 local terms energy: -205.155207 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -32.977 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -644.475090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.475090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.586549 (E_RNA) where: Base-Base interactions energy: -451.731 where: short stacking energy: -189.844 Base-Backbone interact. energy: -0.013 local terms energy: -192.842503 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -642.829274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.829274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.257216 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -188.851 Base-Backbone interact. energy: -0.052 local terms energy: -198.378145 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -621.897022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.897022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.642573 (E_RNA) where: Base-Base interactions energy: -451.028 where: short stacking energy: -196.990 Base-Backbone interact. energy: -0.067 local terms energy: -171.547214 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -592.866377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.498104 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -184.813 Base-Backbone interact. energy: -0.648 local terms energy: -162.748179 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -533.556180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.556180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.773001 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.789 local terms energy: -139.502220 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -716.906245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.906245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.011446 (E_RNA) where: Base-Base interactions energy: -496.026 where: short stacking energy: -207.675 Base-Backbone interact. energy: -0.857 local terms energy: -220.128987 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -689.303457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.303457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.243671 (E_RNA) where: Base-Base interactions energy: -482.542 where: short stacking energy: -199.119 Base-Backbone interact. energy: -0.163 local terms energy: -207.538493 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -58.592 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -677.309222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.309222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.490106 (E_RNA) where: Base-Base interactions energy: -479.528 where: short stacking energy: -189.413 Base-Backbone interact. energy: 0.574 local terms energy: -198.536711 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -676.251569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.251569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.570510 (E_RNA) where: Base-Base interactions energy: -480.526 where: short stacking energy: -195.454 Base-Backbone interact. energy: -0.268 local terms energy: -195.776574 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -676.135704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.135704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.855686 (E_RNA) where: Base-Base interactions energy: -468.049 where: short stacking energy: -193.644 Base-Backbone interact. energy: -0.001 local terms energy: -208.805010 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -64.179 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -628.473733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.473733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.648748 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -180.845 Base-Backbone interact. energy: -0.054 local terms energy: -184.948570 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -632.151718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.151718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.492312 (E_RNA) where: Base-Base interactions energy: -446.280 where: short stacking energy: -183.949 Base-Backbone interact. energy: 0.454 local terms energy: -186.666205 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -60.055 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -620.716101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.716101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.920816 (E_RNA) where: Base-Base interactions energy: -442.015 where: short stacking energy: -182.305 Base-Backbone interact. energy: -0.321 local terms energy: -178.584589 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -37.029 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -581.983966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.492180 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.122 local terms energy: -160.881136 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -540.182203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.182203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.532088 (E_RNA) where: Base-Base interactions energy: -385.602 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.481 local terms energy: -154.448980 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -717.331403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.331403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.074273 (E_RNA) where: Base-Base interactions energy: -503.290 where: short stacking energy: -203.822 Base-Backbone interact. energy: -0.058 local terms energy: -214.726993 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -65.559 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -700.090520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.090520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.183448 (E_RNA) where: Base-Base interactions energy: -507.506 where: short stacking energy: -206.175 Base-Backbone interact. energy: 1.342 local terms energy: -195.019427 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -38.956 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -678.384438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.384438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.581867 (E_RNA) where: Base-Base interactions energy: -479.671 where: short stacking energy: -193.335 Base-Backbone interact. energy: -0.059 local terms energy: -198.852046 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -40.429 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -58.326 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -674.691130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.691130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.450989 (E_RNA) where: Base-Base interactions energy: -484.351 where: short stacking energy: -202.057 Base-Backbone interact. energy: 1.404 local terms energy: -192.504151 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -60.678 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -663.123449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.123449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.293658 (E_RNA) where: Base-Base interactions energy: -460.217 where: short stacking energy: -192.336 Base-Backbone interact. energy: -0.297 local terms energy: -202.779598 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -65.120 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -636.211871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.211871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.512820 (E_RNA) where: Base-Base interactions energy: -448.951 where: short stacking energy: -187.093 Base-Backbone interact. energy: -0.034 local terms energy: -187.527961 where: bonds (distance) C4'-P energy: -31.502 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -609.408688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.408688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.535830 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -179.652 Base-Backbone interact. energy: -0.222 local terms energy: -171.560428 where: bonds (distance) C4'-P energy: -33.555 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -631.285240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.285240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.205252 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -174.350 Base-Backbone interact. energy: -0.005 local terms energy: -191.482789 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -570.409065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.409065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822602 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -146.934 Base-Backbone interact. energy: -1.290 local terms energy: -157.825289 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -579.160281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.160281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.820030 (E_RNA) where: Base-Base interactions energy: -417.284 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.054 local terms energy: -162.481840 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -708.818286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.818286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.101199 (E_RNA) where: Base-Base interactions energy: -500.245 where: short stacking energy: -213.828 Base-Backbone interact. energy: -0.341 local terms energy: -208.515233 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -685.682697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.682697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.357401 (E_RNA) where: Base-Base interactions energy: -494.344 where: short stacking energy: -200.484 Base-Backbone interact. energy: -0.331 local terms energy: -191.682727 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -684.771266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.771266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.118824 (E_RNA) where: Base-Base interactions energy: -489.499 where: short stacking energy: -202.171 Base-Backbone interact. energy: 0.016 local terms energy: -195.636282 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -56.574 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -672.117334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.117334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.587361 (E_RNA) where: Base-Base interactions energy: -477.381 where: short stacking energy: -203.006 Base-Backbone interact. energy: -0.610 local terms energy: -194.596562 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -60.795 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -665.394989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.394989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.615595 (E_RNA) where: Base-Base interactions energy: -463.078 where: short stacking energy: -199.553 Base-Backbone interact. energy: -0.211 local terms energy: -202.327240 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -637.238281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.238281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.663616 (E_RNA) where: Base-Base interactions energy: -446.400 where: short stacking energy: -191.467 Base-Backbone interact. energy: 1.122 local terms energy: -192.385255 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -60.612 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -621.506632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.506632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.896370 (E_RNA) where: Base-Base interactions energy: -451.782 where: short stacking energy: -188.609 Base-Backbone interact. energy: -1.299 local terms energy: -168.814852 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -52.809 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -599.631367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.769202 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -165.962 Base-Backbone interact. energy: 1.185 local terms energy: -174.547812 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -571.784163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.130263 (E_RNA) where: Base-Base interactions energy: -412.530 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.106 local terms energy: -159.494511 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -572.392352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.738686 (E_RNA) where: Base-Base interactions energy: -402.362 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.003 local terms energy: -170.374404 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -56.361 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -713.142832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.142832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.553599 (E_RNA) where: Base-Base interactions energy: -508.815 where: short stacking energy: -205.804 Base-Backbone interact. energy: -0.150 local terms energy: -204.589281 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -689.744418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.744418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.596817 (E_RNA) where: Base-Base interactions energy: -469.361 where: short stacking energy: -200.227 Base-Backbone interact. energy: 0.646 local terms energy: -221.881758 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -59.534 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -685.437377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.437377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.097785 (E_RNA) where: Base-Base interactions energy: -479.344 where: short stacking energy: -209.960 Base-Backbone interact. energy: -0.107 local terms energy: -206.647124 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -656.386058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.386058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.360694 (E_RNA) where: Base-Base interactions energy: -473.426 where: short stacking energy: -197.239 Base-Backbone interact. energy: -0.070 local terms energy: -183.864141 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -646.038020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.038020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.265854 (E_RNA) where: Base-Base interactions energy: -447.812 where: short stacking energy: -190.045 Base-Backbone interact. energy: -0.084 local terms energy: -198.369888 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -648.173038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.173038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.756484 (E_RNA) where: Base-Base interactions energy: -460.972 where: short stacking energy: -187.734 Base-Backbone interact. energy: -0.662 local terms energy: -187.122744 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -622.753303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.753303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.532417 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.154 local terms energy: -179.922584 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -41.773 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -589.601798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.601798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.846563 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.698 local terms energy: -164.091851 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -611.240161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.240161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.472262 (E_RNA) where: Base-Base interactions energy: -427.143 where: short stacking energy: -164.294 Base-Backbone interact. energy: -0.133 local terms energy: -184.195731 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -541.651832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.651832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.407687 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.319 local terms energy: -148.933483 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -41.431 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -707.602059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.602059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.721119 (E_RNA) where: Base-Base interactions energy: -494.755 where: short stacking energy: -206.334 Base-Backbone interact. energy: -0.089 local terms energy: -212.877851 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -63.748 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -693.805134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.805134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.973365 (E_RNA) where: Base-Base interactions energy: -491.411 where: short stacking energy: -199.152 Base-Backbone interact. energy: -0.229 local terms energy: -202.333419 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -63.302 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -676.943896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.943896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.772378 (E_RNA) where: Base-Base interactions energy: -470.757 where: short stacking energy: -190.810 Base-Backbone interact. energy: -0.227 local terms energy: -206.787972 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -59.867 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -669.482218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.482218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.112468 (E_RNA) where: Base-Base interactions energy: -469.195 where: short stacking energy: -189.760 Base-Backbone interact. energy: -0.625 local terms energy: -201.292638 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -638.241406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.241406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.792832 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -179.417 Base-Backbone interact. energy: -1.701 local terms energy: -192.611500 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -58.594 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -645.475570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.475570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.754862 (E_RNA) where: Base-Base interactions energy: -465.453 where: short stacking energy: -191.366 Base-Backbone interact. energy: -1.188 local terms energy: -179.114229 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -620.365911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.365911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.734032 (E_RNA) where: Base-Base interactions energy: -450.146 where: short stacking energy: -182.816 Base-Backbone interact. energy: -0.435 local terms energy: -170.153088 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -582.348986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.873731 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.283 local terms energy: -155.374219 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -569.580328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.580328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168030 (E_RNA) where: Base-Base interactions energy: -409.139 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.780 local terms energy: -160.248342 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -543.805337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.805337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.740779 (E_RNA) where: Base-Base interactions energy: -390.447 where: short stacking energy: -149.616 Base-Backbone interact. energy: 0.827 local terms energy: -155.120740 where: bonds (distance) C4'-P energy: -28.994 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -44.064 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -710.760209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.760209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.838999 (E_RNA) where: Base-Base interactions energy: -490.807 where: short stacking energy: -205.729 Base-Backbone interact. energy: -0.880 local terms energy: -219.152758 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -46.646 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -692.302542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.302542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.738429 (E_RNA) where: Base-Base interactions energy: -488.620 where: short stacking energy: -200.164 Base-Backbone interact. energy: -0.230 local terms energy: -205.889328 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -685.143830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.143830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.012398 (E_RNA) where: Base-Base interactions energy: -484.840 where: short stacking energy: -198.942 Base-Backbone interact. energy: -0.068 local terms energy: -202.103768 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -671.597061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.597061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.964096 (E_RNA) where: Base-Base interactions energy: -477.235 where: short stacking energy: -206.919 Base-Backbone interact. energy: -0.020 local terms energy: -194.709612 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -648.533594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.533594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.924123 (E_RNA) where: Base-Base interactions energy: -460.850 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.019 local terms energy: -188.055142 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -61.257 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -614.985624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.985624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.528764 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.299 local terms energy: -171.989362 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -642.232951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.232951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.383010 (E_RNA) where: Base-Base interactions energy: -463.851 where: short stacking energy: -186.672 Base-Backbone interact. energy: 1.119 local terms energy: -179.651281 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -36.081 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -567.040584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.040584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.288076 (E_RNA) where: Base-Base interactions energy: -395.146 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.280 local terms energy: -171.861459 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -555.552212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.693162 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -154.562 Base-Backbone interact. energy: 4.921 local terms energy: -162.704058 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -42.322 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -553.509615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.509615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.705141 (E_RNA) where: Base-Base interactions energy: -379.586 where: short stacking energy: -147.447 Base-Backbone interact. energy: -0.480 local terms energy: -173.638490 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -702.278901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.278901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.920025 (E_RNA) where: Base-Base interactions energy: -486.184 where: short stacking energy: -195.524 Base-Backbone interact. energy: 0.309 local terms energy: -217.045639 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -40.452 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -687.874744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.874744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.380043 (E_RNA) where: Base-Base interactions energy: -478.917 where: short stacking energy: -197.958 Base-Backbone interact. energy: -0.125 local terms energy: -209.338299 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -679.848502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.848502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.007680 (E_RNA) where: Base-Base interactions energy: -486.658 where: short stacking energy: -192.426 Base-Backbone interact. energy: -0.162 local terms energy: -193.187997 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -65.177 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -678.427553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.427553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.715838 (E_RNA) where: Base-Base interactions energy: -475.880 where: short stacking energy: -203.301 Base-Backbone interact. energy: -0.016 local terms energy: -202.819394 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -671.027253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.027253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.252865 (E_RNA) where: Base-Base interactions energy: -466.913 where: short stacking energy: -192.509 Base-Backbone interact. energy: 0.394 local terms energy: -204.733671 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -61.631 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -635.771515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.771515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.578190 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -185.961 Base-Backbone interact. energy: -0.200 local terms energy: -188.491275 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -632.863460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.863460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.835208 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -181.590 Base-Backbone interact. energy: -0.330 local terms energy: -187.649060 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -57.198 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -586.782428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.782428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.904594 (E_RNA) where: Base-Base interactions energy: -410.856 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.174 local terms energy: -176.874675 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -562.359141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.359141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.102565 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.834 local terms energy: -166.758871 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -546.505573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.505573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.932867 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -155.655 Base-Backbone interact. energy: -0.513 local terms energy: -144.110465 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -702.613823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.613823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.319950 (E_RNA) where: Base-Base interactions energy: -502.064 where: short stacking energy: -209.849 Base-Backbone interact. energy: -1.327 local terms energy: -199.929311 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -61.989 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -687.037657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.037657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.359397 (E_RNA) where: Base-Base interactions energy: -477.586 where: short stacking energy: -203.665 Base-Backbone interact. energy: -0.014 local terms energy: -209.759198 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -38.641 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -697.630278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.630278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.997069 (E_RNA) where: Base-Base interactions energy: -483.564 where: short stacking energy: -208.077 Base-Backbone interact. energy: -0.231 local terms energy: -214.201852 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -45.266 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -67.274 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -661.154239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.154239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.121526 (E_RNA) where: Base-Base interactions energy: -466.938 where: short stacking energy: -194.328 Base-Backbone interact. energy: -0.107 local terms energy: -195.076603 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -62.323 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -649.387603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.387603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.421836 (E_RNA) where: Base-Base interactions energy: -448.076 where: short stacking energy: -177.294 Base-Backbone interact. energy: -0.067 local terms energy: -203.279219 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -55.287 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -640.895715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.895715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.507513 (E_RNA) where: Base-Base interactions energy: -468.745 where: short stacking energy: -182.579 Base-Backbone interact. energy: -0.986 local terms energy: -171.777205 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -603.822066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.822066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.307145 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.710 local terms energy: -180.889919 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -583.423877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.423877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.583917 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.285 local terms energy: -158.860722 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -568.945984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.945984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.968164 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -158.081 Base-Backbone interact. energy: -1.359 local terms energy: -167.666063 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -552.150273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.150273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.925007 (E_RNA) where: Base-Base interactions energy: -387.238 where: short stacking energy: -156.599 Base-Backbone interact. energy: 0.322 local terms energy: -166.009355 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -718.847837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.847837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.056186 (E_RNA) where: Base-Base interactions energy: -501.056 where: short stacking energy: -209.443 Base-Backbone interact. energy: -0.007 local terms energy: -217.993221 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -711.745106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.745106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.333423 (E_RNA) where: Base-Base interactions energy: -491.822 where: short stacking energy: -214.019 Base-Backbone interact. energy: -0.055 local terms energy: -220.456510 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -68.508 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -681.198294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.198294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.243859 (E_RNA) where: Base-Base interactions energy: -478.361 where: short stacking energy: -203.828 Base-Backbone interact. energy: 0.595 local terms energy: -204.477234 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -663.221093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.221093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.580280 (E_RNA) where: Base-Base interactions energy: -469.407 where: short stacking energy: -199.984 Base-Backbone interact. energy: -0.314 local terms energy: -193.858884 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -656.191942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.191942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.446365 (E_RNA) where: Base-Base interactions energy: -471.931 where: short stacking energy: -189.443 Base-Backbone interact. energy: -0.104 local terms energy: -184.411403 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -61.344 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -643.183524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.183524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.647496 (E_RNA) where: Base-Base interactions energy: -450.153 where: short stacking energy: -187.994 Base-Backbone interact. energy: -0.168 local terms energy: -193.326162 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -35.481 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -606.725584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846397 (E_RNA) where: Base-Base interactions energy: -428.276 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.186 local terms energy: -178.384600 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -566.888301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.849071 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -154.877 Base-Backbone interact. energy: 0.832 local terms energy: -163.268435 where: bonds (distance) C4'-P energy: -33.737 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -589.719742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.719742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.595501 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -175.514 Base-Backbone interact. energy: -0.497 local terms energy: -153.918743 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -534.283367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.283367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.506978 (E_RNA) where: Base-Base interactions energy: -375.238 where: short stacking energy: -145.249 Base-Backbone interact. energy: -0.570 local terms energy: -158.698794 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -713.581445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.581445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.954354 (E_RNA) where: Base-Base interactions energy: -491.521 where: short stacking energy: -204.963 Base-Backbone interact. energy: -0.034 local terms energy: -222.398818 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -700.988224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.988224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.309369 (E_RNA) where: Base-Base interactions energy: -492.824 where: short stacking energy: -203.075 Base-Backbone interact. energy: -0.112 local terms energy: -208.372867 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -63.904 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -682.060436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.060436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.578589 (E_RNA) where: Base-Base interactions energy: -470.950 where: short stacking energy: -203.045 Base-Backbone interact. energy: -0.133 local terms energy: -211.495315 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -66.581 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -660.942381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.942381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.858087 (E_RNA) where: Base-Base interactions energy: -472.178 where: short stacking energy: -194.448 Base-Backbone interact. energy: -0.048 local terms energy: -189.631943 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -38.141 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -643.999698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.999698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.092792 (E_RNA) where: Base-Base interactions energy: -472.407 where: short stacking energy: -194.160 Base-Backbone interact. energy: 0.282 local terms energy: -171.968150 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -57.150 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -640.994613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.994613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.693458 (E_RNA) where: Base-Base interactions energy: -458.577 where: short stacking energy: -196.543 Base-Backbone interact. energy: -0.051 local terms energy: -183.065600 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -60.734 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -580.776387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.953641 (E_RNA) where: Base-Base interactions energy: -412.740 where: short stacking energy: -163.056 Base-Backbone interact. energy: -0.768 local terms energy: -167.446186 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -590.662589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.662589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.864111 (E_RNA) where: Base-Base interactions energy: -439.083 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.169 local terms energy: -151.611854 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -565.009048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.009048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969519 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.452 local terms energy: -157.080443 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -530.888533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.888533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.547533 (E_RNA) where: Base-Base interactions energy: -362.012 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.082 local terms energy: -169.453199 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -42.582 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -695.793275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.793275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.428032 (E_RNA) where: Base-Base interactions energy: -493.347 where: short stacking energy: -204.846 Base-Backbone interact. energy: -0.638 local terms energy: -202.443570 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -695.267497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.267497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.566749 (E_RNA) where: Base-Base interactions energy: -473.338 where: short stacking energy: -202.352 Base-Backbone interact. energy: -0.042 local terms energy: -222.187216 where: bonds (distance) C4'-P energy: -39.436 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -65.579 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -672.075669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.075669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.360242 (E_RNA) where: Base-Base interactions energy: -474.652 where: short stacking energy: -195.882 Base-Backbone interact. energy: 0.347 local terms energy: -198.055173 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -673.447969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.447969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.515274 (E_RNA) where: Base-Base interactions energy: -475.050 where: short stacking energy: -198.280 Base-Backbone interact. energy: -0.741 local terms energy: -197.724755 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -61.165 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -677.674439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.674439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.992953 (E_RNA) where: Base-Base interactions energy: -456.353 where: short stacking energy: -204.556 Base-Backbone interact. energy: -0.132 local terms energy: -221.508436 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -65.492 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -626.085576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.085576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.192012 (E_RNA) where: Base-Base interactions energy: -451.199 where: short stacking energy: -177.397 Base-Backbone interact. energy: -0.041 local terms energy: -174.951920 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -615.856086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.856086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.071615 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -175.363 Base-Backbone interact. energy: 0.664 local terms energy: -187.107014 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -53.279 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -579.254474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.254474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.671316 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.509 local terms energy: -180.685641 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -53.529 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -558.858782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.858782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.425233 (E_RNA) where: Base-Base interactions energy: -402.765 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.489 local terms energy: -156.171763 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -541.075249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.652178 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.157 local terms energy: -159.150834 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -714.266912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.266912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.314969 (E_RNA) where: Base-Base interactions energy: -494.212 where: short stacking energy: -197.111 Base-Backbone interact. energy: -0.024 local terms energy: -220.079207 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -64.358 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -686.073802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.073802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.329591 (E_RNA) where: Base-Base interactions energy: -479.006 where: short stacking energy: -191.328 Base-Backbone interact. energy: -0.440 local terms energy: -206.883438 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -39.381 flat angles C4'-P-C4' energy: -39.084 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -682.380390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.380390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.881752 (E_RNA) where: Base-Base interactions energy: -472.742 where: short stacking energy: -191.856 Base-Backbone interact. energy: -0.856 local terms energy: -209.284541 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -670.576737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.576737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.120016 (E_RNA) where: Base-Base interactions energy: -480.216 where: short stacking energy: -198.308 Base-Backbone interact. energy: -0.059 local terms energy: -190.845325 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -641.693855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.693855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.775704 (E_RNA) where: Base-Base interactions energy: -459.431 where: short stacking energy: -190.137 Base-Backbone interact. energy: -0.144 local terms energy: -182.201137 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -29.168 tors. eta vs tors. theta energy: -51.733 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -647.852733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.852733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.107182 (E_RNA) where: Base-Base interactions energy: -451.657 where: short stacking energy: -176.355 Base-Backbone interact. energy: -0.275 local terms energy: -196.174666 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -616.038300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.038300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.358655 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -175.652 Base-Backbone interact. energy: -0.984 local terms energy: -182.415994 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -606.934916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.934916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.227261 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -175.378 Base-Backbone interact. energy: -0.298 local terms energy: -172.523824 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -58.709 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -549.684195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988841 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.493 local terms energy: -159.337743 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -544.505405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.505405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.047684 (E_RNA) where: Base-Base interactions energy: -385.977 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.354 local terms energy: -158.716643 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -709.883600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.883600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.070503 (E_RNA) where: Base-Base interactions energy: -500.701 where: short stacking energy: -211.013 Base-Backbone interact. energy: -0.032 local terms energy: -209.337604 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -688.198961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.198961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.663688 (E_RNA) where: Base-Base interactions energy: -478.076 where: short stacking energy: -200.510 Base-Backbone interact. energy: -0.856 local terms energy: -209.732094 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -63.747 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -695.578374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.578374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.318526 (E_RNA) where: Base-Base interactions energy: -487.191 where: short stacking energy: -201.290 Base-Backbone interact. energy: -0.053 local terms energy: -209.074647 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -66.832 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -675.631433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.631433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.038039 (E_RNA) where: Base-Base interactions energy: -473.576 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.042 local terms energy: -202.420110 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -61.251 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -671.267593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.267593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.091783 (E_RNA) where: Base-Base interactions energy: -467.538 where: short stacking energy: -192.086 Base-Backbone interact. energy: -0.031 local terms energy: -204.523368 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -645.605663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.605663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.936640 (E_RNA) where: Base-Base interactions energy: -448.754 where: short stacking energy: -185.444 Base-Backbone interact. energy: -0.293 local terms energy: -196.889260 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -622.866188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.866188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.156520 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -177.937 Base-Backbone interact. energy: -0.161 local terms energy: -181.414037 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -58.696 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -604.239554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.239554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.231965 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -176.509 Base-Backbone interact. energy: -0.228 local terms energy: -160.390638 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -542.050909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.050909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354723 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.196 local terms energy: -147.939349 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -560.699232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.699232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269447 (E_RNA) where: Base-Base interactions energy: -385.565 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.266 local terms energy: -175.438603 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -702.359341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.359341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.523698 (E_RNA) where: Base-Base interactions energy: -497.661 where: short stacking energy: -192.811 Base-Backbone interact. energy: 1.326 local terms energy: -206.189281 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -60.967 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -709.905277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.905277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.178492 (E_RNA) where: Base-Base interactions energy: -492.881 where: short stacking energy: -210.342 Base-Backbone interact. energy: -0.117 local terms energy: -217.180902 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -67.785 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -684.323726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.323726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.064122 (E_RNA) where: Base-Base interactions energy: -478.568 where: short stacking energy: -191.630 Base-Backbone interact. energy: -0.016 local terms energy: -206.479853 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -661.522744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.522744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.822638 (E_RNA) where: Base-Base interactions energy: -468.641 where: short stacking energy: -188.166 Base-Backbone interact. energy: -0.060 local terms energy: -193.121469 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -658.844858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.844858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.059468 (E_RNA) where: Base-Base interactions energy: -461.596 where: short stacking energy: -188.223 Base-Backbone interact. energy: -0.475 local terms energy: -196.988672 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -634.428395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.428395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.213071 (E_RNA) where: Base-Base interactions energy: -456.672 where: short stacking energy: -190.752 Base-Backbone interact. energy: -0.012 local terms energy: -178.528998 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -57.519 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -625.729958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.729958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.966917 (E_RNA) where: Base-Base interactions energy: -451.326 where: short stacking energy: -173.912 Base-Backbone interact. energy: 0.144 local terms energy: -174.785499 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -599.721508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.721508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.197942 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.298 local terms energy: -177.706139 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -549.894466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.582571 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.206 local terms energy: -167.947154 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -576.554675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.554675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.917624 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.189 local terms energy: -159.890085 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -693.896930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.896930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.505764 (E_RNA) where: Base-Base interactions energy: -483.887 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.123 local terms energy: -210.495987 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -43.296 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -56.233 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -698.616163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.616163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.752603 (E_RNA) where: Base-Base interactions energy: -492.356 where: short stacking energy: -208.466 Base-Backbone interact. energy: -0.015 local terms energy: -206.381202 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -69.075 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -689.032235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.032235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.308028 (E_RNA) where: Base-Base interactions energy: -476.396 where: short stacking energy: -198.780 Base-Backbone interact. energy: -0.076 local terms energy: -212.836938 where: bonds (distance) C4'-P energy: -33.661 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -68.538 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -669.419227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.419227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.596428 (E_RNA) where: Base-Base interactions energy: -468.186 where: short stacking energy: -201.444 Base-Backbone interact. energy: -0.004 local terms energy: -201.406355 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -658.624476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.624476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.837363 (E_RNA) where: Base-Base interactions energy: -461.286 where: short stacking energy: -195.513 Base-Backbone interact. energy: -0.001 local terms energy: -197.549995 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -642.836439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.836439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.267426 (E_RNA) where: Base-Base interactions energy: -446.212 where: short stacking energy: -183.565 Base-Backbone interact. energy: -1.078 local terms energy: -195.976921 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -56.843 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -619.983208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.983208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.439690 (E_RNA) where: Base-Base interactions energy: -435.703 where: short stacking energy: -182.229 Base-Backbone interact. energy: -0.107 local terms energy: -184.629490 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -608.367382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.367382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.842156 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.231 local terms energy: -178.524935 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -559.737671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185256 (E_RNA) where: Base-Base interactions energy: -403.311 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.233 local terms energy: -156.641256 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -580.230262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.230262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.867961 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -181.634 Base-Backbone interact. energy: -0.049 local terms energy: -163.575986 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -38.218 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -691.132065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.132065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.540832 (E_RNA) where: Base-Base interactions energy: -482.223 where: short stacking energy: -193.270 Base-Backbone interact. energy: -0.038 local terms energy: -209.279223 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -695.107997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.107997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.399500 (E_RNA) where: Base-Base interactions energy: -483.438 where: short stacking energy: -211.053 Base-Backbone interact. energy: -0.299 local terms energy: -211.663106 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -66.986 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -691.912762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.912762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.410168 (E_RNA) where: Base-Base interactions energy: -481.539 where: short stacking energy: -198.356 Base-Backbone interact. energy: -0.573 local terms energy: -210.297704 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -39.015 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -673.733702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.733702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.211774 (E_RNA) where: Base-Base interactions energy: -483.821 where: short stacking energy: -213.714 Base-Backbone interact. energy: -0.364 local terms energy: -190.027129 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -659.844181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.844181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.112311 (E_RNA) where: Base-Base interactions energy: -464.772 where: short stacking energy: -197.681 Base-Backbone interact. energy: -0.502 local terms energy: -194.837401 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -656.948891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.948891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.184934 (E_RNA) where: Base-Base interactions energy: -459.198 where: short stacking energy: -191.872 Base-Backbone interact. energy: -0.207 local terms energy: -197.779732 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -59.772 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -641.152734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.152734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.472963 (E_RNA) where: Base-Base interactions energy: -456.759 where: short stacking energy: -194.937 Base-Backbone interact. energy: -0.125 local terms energy: -184.589736 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -59.539 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -593.960596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.577024 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.101 local terms energy: -167.492402 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -589.957429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.957429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473321 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.125 local terms energy: -178.095298 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -528.901932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.901932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.055791 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -146.320 Base-Backbone interact. energy: 0.022 local terms energy: -147.582086 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -707.746696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.746696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.917755 (E_RNA) where: Base-Base interactions energy: -499.155 where: short stacking energy: -203.552 Base-Backbone interact. energy: -0.304 local terms energy: -209.457916 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -688.295691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.295691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.086947 (E_RNA) where: Base-Base interactions energy: -482.411 where: short stacking energy: -205.908 Base-Backbone interact. energy: -0.058 local terms energy: -206.617814 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -698.871605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.871605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.951146 (E_RNA) where: Base-Base interactions energy: -492.106 where: short stacking energy: -208.100 Base-Backbone interact. energy: -0.088 local terms energy: -206.757636 where: bonds (distance) C4'-P energy: -37.484 bonds (distance) P-C4' energy: -36.374 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -60.717 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -670.678169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.678169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.977821 (E_RNA) where: Base-Base interactions energy: -468.414 where: short stacking energy: -199.983 Base-Backbone interact. energy: -0.495 local terms energy: -202.068730 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -37.166 flat angles C4'-P-C4' energy: -41.502 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -678.481010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.481010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.872931 (E_RNA) where: Base-Base interactions energy: -468.364 where: short stacking energy: -190.119 Base-Backbone interact. energy: -0.014 local terms energy: -211.494554 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -66.701 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -633.166918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.166918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.746260 (E_RNA) where: Base-Base interactions energy: -448.193 where: short stacking energy: -183.385 Base-Backbone interact. energy: -0.076 local terms energy: -185.477412 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -625.959040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.959040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.525450 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -193.652 Base-Backbone interact. energy: 1.422 local terms energy: -190.737227 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -58.174 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -611.474915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.474915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.865162 (E_RNA) where: Base-Base interactions energy: -430.662 where: short stacking energy: -178.025 Base-Backbone interact. energy: -0.035 local terms energy: -181.168147 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -56.735 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -583.803350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200707 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -160.157 Base-Backbone interact. energy: -0.185 local terms energy: -173.037685 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -53.545 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -531.939484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.939484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.494788 (E_RNA) where: Base-Base interactions energy: -389.114 where: short stacking energy: -151.225 Base-Backbone interact. energy: -0.458 local terms energy: -142.923304 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -705.471615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.471615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.782228 (E_RNA) where: Base-Base interactions energy: -499.947 where: short stacking energy: -209.300 Base-Backbone interact. energy: -0.007 local terms energy: -205.827999 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -40.926 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -62.752 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -693.345410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.345410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.571956 (E_RNA) where: Base-Base interactions energy: -486.878 where: short stacking energy: -204.886 Base-Backbone interact. energy: -0.080 local terms energy: -206.613277 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -66.193 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -688.674547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.674547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.016270 (E_RNA) where: Base-Base interactions energy: -483.514 where: short stacking energy: -201.031 Base-Backbone interact. energy: -0.020 local terms energy: -205.482563 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -63.770 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -673.221038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.221038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.036862 (E_RNA) where: Base-Base interactions energy: -471.050 where: short stacking energy: -186.736 Base-Backbone interact. energy: -0.452 local terms energy: -202.534387 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -669.388594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.388594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.421179 (E_RNA) where: Base-Base interactions energy: -465.458 where: short stacking energy: -195.494 Base-Backbone interact. energy: -0.071 local terms energy: -204.892833 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -60.646 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -646.671496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.671496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.219208 (E_RNA) where: Base-Base interactions energy: -463.356 where: short stacking energy: -200.653 Base-Backbone interact. energy: -0.944 local terms energy: -182.919149 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -56.895 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -620.291112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.291112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.686853 (E_RNA) where: Base-Base interactions energy: -436.064 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.207 local terms energy: -184.415299 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -617.381008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.381008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.979867 (E_RNA) where: Base-Base interactions energy: -446.178 where: short stacking energy: -177.431 Base-Backbone interact. energy: -0.159 local terms energy: -171.642525 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -558.787446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.134857 (E_RNA) where: Base-Base interactions energy: -393.435 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.748 local terms energy: -164.952578 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -546.317432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.805387 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -155.333 Base-Backbone interact. energy: 3.045 local terms energy: -157.849381 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -701.009977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.009977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.255456 (E_RNA) where: Base-Base interactions energy: -486.055 where: short stacking energy: -193.530 Base-Backbone interact. energy: -0.016 local terms energy: -215.184068 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -65.574 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -681.379061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.379061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.833171 (E_RNA) where: Base-Base interactions energy: -484.306 where: short stacking energy: -190.894 Base-Backbone interact. energy: -0.137 local terms energy: -197.390224 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -694.507735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.507735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.110105 (E_RNA) where: Base-Base interactions energy: -490.192 where: short stacking energy: -208.171 Base-Backbone interact. energy: 0.593 local terms energy: -205.511206 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -668.613999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.613999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.147569 (E_RNA) where: Base-Base interactions energy: -473.634 where: short stacking energy: -198.022 Base-Backbone interact. energy: -0.007 local terms energy: -195.506724 where: bonds (distance) C4'-P energy: -31.680 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -62.140 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -680.578387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.578387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.182253 (E_RNA) where: Base-Base interactions energy: -484.376 where: short stacking energy: -202.259 Base-Backbone interact. energy: -0.068 local terms energy: -196.738118 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -627.686868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.686868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.361602 (E_RNA) where: Base-Base interactions energy: -446.560 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.409 local terms energy: -181.393260 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -642.967900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.967900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.235255 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -183.299 Base-Backbone interact. energy: -0.105 local terms energy: -206.447809 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -617.236780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.236780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.022642 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -177.356 Base-Backbone interact. energy: 1.278 local terms energy: -189.193484 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -57.110 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -551.090556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.828447 (E_RNA) where: Base-Base interactions energy: -379.785 where: short stacking energy: -147.231 Base-Backbone interact. energy: -1.005 local terms energy: -171.038873 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -524.414442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.414442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.771263 (E_RNA) where: Base-Base interactions energy: -381.469 where: short stacking energy: -145.724 Base-Backbone interact. energy: 0.859 local terms energy: -144.161474 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -699.015987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.015987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.476599 (E_RNA) where: Base-Base interactions energy: -485.087 where: short stacking energy: -211.297 Base-Backbone interact. energy: -0.017 local terms energy: -214.372801 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -66.659 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -700.262407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.262407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.738416 (E_RNA) where: Base-Base interactions energy: -491.550 where: short stacking energy: -205.749 Base-Backbone interact. energy: -0.143 local terms energy: -209.045603 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -60.892 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -688.700809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.700809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.946892 (E_RNA) where: Base-Base interactions energy: -486.134 where: short stacking energy: -204.378 Base-Backbone interact. energy: -0.797 local terms energy: -202.016017 where: bonds (distance) C4'-P energy: -44.062 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -58.187 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -672.546978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.546978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.695940 (E_RNA) where: Base-Base interactions energy: -486.223 where: short stacking energy: -203.100 Base-Backbone interact. energy: -0.179 local terms energy: -186.293801 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -62.511 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -649.946216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.946216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.728921 (E_RNA) where: Base-Base interactions energy: -474.749 where: short stacking energy: -181.940 Base-Backbone interact. energy: -0.214 local terms energy: -175.765873 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -58.076 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -656.687803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.687803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.215711 (E_RNA) where: Base-Base interactions energy: -457.604 where: short stacking energy: -186.190 Base-Backbone interact. energy: -0.075 local terms energy: -199.537019 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -619.159759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.159759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.413297 (E_RNA) where: Base-Base interactions energy: -443.326 where: short stacking energy: -174.321 Base-Backbone interact. energy: -0.080 local terms energy: -176.007677 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -618.907922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.907922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.548487 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.323 local terms energy: -176.851165 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -562.991892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.766899 (E_RNA) where: Base-Base interactions energy: -390.997 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.821 local terms energy: -171.948708 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -592.363989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.363989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953563 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.014 local terms energy: -168.244625 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -703.075701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.075701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.536341 (E_RNA) where: Base-Base interactions energy: -500.210 where: short stacking energy: -217.473 Base-Backbone interact. energy: -0.161 local terms energy: -203.165351 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -64.942 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -698.225718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.225718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.532231 (E_RNA) where: Base-Base interactions energy: -493.279 where: short stacking energy: -214.917 Base-Backbone interact. energy: -0.009 local terms energy: -205.244334 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -685.143414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.143414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.593909 (E_RNA) where: Base-Base interactions energy: -478.220 where: short stacking energy: -198.517 Base-Backbone interact. energy: 0.428 local terms energy: -207.801596 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -65.210 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -670.168409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.168409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.498566 (E_RNA) where: Base-Base interactions energy: -466.408 where: short stacking energy: -194.896 Base-Backbone interact. energy: 0.518 local terms energy: -204.608977 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -58.983 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -654.194827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.194827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.530203 (E_RNA) where: Base-Base interactions energy: -463.897 where: short stacking energy: -188.619 Base-Backbone interact. energy: -0.175 local terms energy: -190.458163 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -623.783363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.783363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.111232 (E_RNA) where: Base-Base interactions energy: -441.627 where: short stacking energy: -184.715 Base-Backbone interact. energy: -0.205 local terms energy: -182.279270 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -57.800 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -626.164014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.164014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.415893 (E_RNA) where: Base-Base interactions energy: -453.178 where: short stacking energy: -178.985 Base-Backbone interact. energy: -0.060 local terms energy: -173.177984 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -52.960 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -575.010577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.010577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.470547 (E_RNA) where: Base-Base interactions energy: -419.154 where: short stacking energy: -168.854 Base-Backbone interact. energy: -0.681 local terms energy: -155.635973 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -590.857367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.238706 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -169.410 Base-Backbone interact. energy: -1.820 local terms energy: -177.207574 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -52.401 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -577.540740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.172784 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -162.735 Base-Backbone interact. energy: 0.742 local terms energy: -166.858017 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -708.202294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.202294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.528040 (E_RNA) where: Base-Base interactions energy: -502.728 where: short stacking energy: -199.986 Base-Backbone interact. energy: -0.163 local terms energy: -205.637875 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -696.111069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.111069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.840305 (E_RNA) where: Base-Base interactions energy: -483.426 where: short stacking energy: -198.886 Base-Backbone interact. energy: -0.165 local terms energy: -213.249851 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -689.197637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.197637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.511794 (E_RNA) where: Base-Base interactions energy: -480.829 where: short stacking energy: -190.462 Base-Backbone interact. energy: 0.299 local terms energy: -208.982317 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -662.013970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.013970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.377568 (E_RNA) where: Base-Base interactions energy: -467.626 where: short stacking energy: -195.555 Base-Backbone interact. energy: -0.085 local terms energy: -194.666537 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -61.884 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -638.342448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.342448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.483378 (E_RNA) where: Base-Base interactions energy: -454.094 where: short stacking energy: -190.831 Base-Backbone interact. energy: 0.211 local terms energy: -184.599473 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -56.485 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -620.954445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.954445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.256089 (E_RNA) where: Base-Base interactions energy: -433.105 where: short stacking energy: -176.001 Base-Backbone interact. energy: -0.238 local terms energy: -187.913200 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -57.488 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -638.840474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.840474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.895879 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -184.753 Base-Backbone interact. energy: -0.011 local terms energy: -188.319669 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -562.191089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.191089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.670653 (E_RNA) where: Base-Base interactions energy: -401.838 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.192 local terms energy: -160.640845 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -585.114374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.114374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947798 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -174.462 Base-Backbone interact. energy: 1.267 local terms energy: -178.341630 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -605.949243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.949243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.372036 (E_RNA) where: Base-Base interactions energy: -449.423 where: short stacking energy: -180.310 Base-Backbone interact. energy: -0.191 local terms energy: -158.758157 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -698.986756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.986756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.153703 (E_RNA) where: Base-Base interactions energy: -482.320 where: short stacking energy: -199.352 Base-Backbone interact. energy: -0.085 local terms energy: -216.749168 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -62.160 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -689.500961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.500961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.111633 (E_RNA) where: Base-Base interactions energy: -481.977 where: short stacking energy: -192.502 Base-Backbone interact. energy: -0.357 local terms energy: -207.777981 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -682.631231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.631231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.109698 (E_RNA) where: Base-Base interactions energy: -480.984 where: short stacking energy: -199.461 Base-Backbone interact. energy: -0.011 local terms energy: -203.114149 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -639.800848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.800848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.995702 (E_RNA) where: Base-Base interactions energy: -449.320 where: short stacking energy: -174.626 Base-Backbone interact. energy: -0.134 local terms energy: -190.540817 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -647.420443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.420443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.795384 (E_RNA) where: Base-Base interactions energy: -450.444 where: short stacking energy: -185.015 Base-Backbone interact. energy: -0.586 local terms energy: -197.765919 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -58.779 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -647.117165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.117165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.638071 (E_RNA) where: Base-Base interactions energy: -458.960 where: short stacking energy: -192.127 Base-Backbone interact. energy: -0.307 local terms energy: -188.371141 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -61.565 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -619.638421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.638421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.119481 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -182.631 Base-Backbone interact. energy: -0.149 local terms energy: -180.825232 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -38.583 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -550.891827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.891827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.605902 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -148.103 Base-Backbone interact. energy: 0.239 local terms energy: -161.358717 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -568.747868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095950 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -157.880 Base-Backbone interact. energy: 0.067 local terms energy: -175.662986 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -565.115849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.115849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929056 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.105 local terms energy: -166.985801 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -716.512495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.512495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.784608 (E_RNA) where: Base-Base interactions energy: -500.253 where: short stacking energy: -202.924 Base-Backbone interact. energy: -0.224 local terms energy: -216.307534 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -63.939 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -699.145956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.145956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.428138 (E_RNA) where: Base-Base interactions energy: -485.234 where: short stacking energy: -201.840 Base-Backbone interact. energy: 1.787 local terms energy: -215.981047 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -36.922 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -673.002953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.002953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.108223 (E_RNA) where: Base-Base interactions energy: -479.623 where: short stacking energy: -183.413 Base-Backbone interact. energy: -0.222 local terms energy: -193.263714 where: bonds (distance) C4'-P energy: -35.253 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -652.871426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.871426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.094210 (E_RNA) where: Base-Base interactions energy: -449.871 where: short stacking energy: -188.331 Base-Backbone interact. energy: -0.162 local terms energy: -203.061203 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -56.750 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -652.259254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.259254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.624399 (E_RNA) where: Base-Base interactions energy: -460.797 where: short stacking energy: -184.367 Base-Backbone interact. energy: -0.301 local terms energy: -191.526791 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -57.395 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -649.972831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.972831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.176876 (E_RNA) where: Base-Base interactions energy: -456.779 where: short stacking energy: -188.452 Base-Backbone interact. energy: -0.314 local terms energy: -193.083873 where: bonds (distance) C4'-P energy: -33.213 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -638.316734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.316734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.435088 (E_RNA) where: Base-Base interactions energy: -456.505 where: short stacking energy: -190.262 Base-Backbone interact. energy: -0.296 local terms energy: -181.634377 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -60.563 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -556.985069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.985069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.489536 (E_RNA) where: Base-Base interactions energy: -405.848 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.464 local terms energy: -151.177881 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -615.482265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.482265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.411496 (E_RNA) where: Base-Base interactions energy: -446.738 where: short stacking energy: -175.388 Base-Backbone interact. energy: 0.512 local terms energy: -170.184882 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -60.644 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -545.758267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.758267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.097460 (E_RNA) where: Base-Base interactions energy: -397.700 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.462 local terms energy: -147.934758 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -42.150 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -705.575711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.575711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.382176 (E_RNA) where: Base-Base interactions energy: -496.595 where: short stacking energy: -198.519 Base-Backbone interact. energy: -0.004 local terms energy: -209.783683 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -35.304 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -63.647 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -696.521428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.521428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.667138 (E_RNA) where: Base-Base interactions energy: -491.709 where: short stacking energy: -214.097 Base-Backbone interact. energy: -0.468 local terms energy: -204.489956 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -678.688654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.688654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.449348 (E_RNA) where: Base-Base interactions energy: -477.995 where: short stacking energy: -193.420 Base-Backbone interact. energy: -0.020 local terms energy: -201.434290 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -36.792 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -62.440 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -651.415335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.415335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.617639 (E_RNA) where: Base-Base interactions energy: -468.851 where: short stacking energy: -197.877 Base-Backbone interact. energy: -0.077 local terms energy: -182.688926 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -656.695771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.695771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.980309 (E_RNA) where: Base-Base interactions energy: -463.330 where: short stacking energy: -194.249 Base-Backbone interact. energy: -0.280 local terms energy: -193.369517 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -58.389 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -641.715627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.715627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.135093 (E_RNA) where: Base-Base interactions energy: -463.763 where: short stacking energy: -186.854 Base-Backbone interact. energy: -0.051 local terms energy: -178.321609 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -643.615396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.615396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.081611 (E_RNA) where: Base-Base interactions energy: -450.731 where: short stacking energy: -188.861 Base-Backbone interact. energy: -0.068 local terms energy: -193.282869 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -624.859419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.859419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.703092 (E_RNA) where: Base-Base interactions energy: -449.419 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.142 local terms energy: -176.141227 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -542.955260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.955260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.150439 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -149.327 Base-Backbone interact. energy: 1.046 local terms energy: -156.501912 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -530.227820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.227820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.268042 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -146.300 Base-Backbone interact. energy: -1.020 local terms energy: -148.509077 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -727.354712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.354712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.006107 (E_RNA) where: Base-Base interactions energy: -507.889 where: short stacking energy: -212.100 Base-Backbone interact. energy: -0.611 local terms energy: -219.506615 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -37.790 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -681.574288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.574288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.831057 (E_RNA) where: Base-Base interactions energy: -476.988 where: short stacking energy: -198.644 Base-Backbone interact. energy: -0.035 local terms energy: -204.807586 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -667.821449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.821449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.941352 (E_RNA) where: Base-Base interactions energy: -477.132 where: short stacking energy: -198.886 Base-Backbone interact. energy: -0.205 local terms energy: -190.604211 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -60.425 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -671.349778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.349778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.650550 (E_RNA) where: Base-Base interactions energy: -488.462 where: short stacking energy: -197.095 Base-Backbone interact. energy: -0.385 local terms energy: -182.802837 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -57.787 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -655.934621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.934621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.987191 (E_RNA) where: Base-Base interactions energy: -474.345 where: short stacking energy: -196.472 Base-Backbone interact. energy: -0.223 local terms energy: -181.418694 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -648.194498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.194498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.607767 (E_RNA) where: Base-Base interactions energy: -458.453 where: short stacking energy: -195.069 Base-Backbone interact. energy: 2.688 local terms energy: -192.842798 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -57.726 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -622.335363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.335363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.613364 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -172.097 Base-Backbone interact. energy: 0.126 local terms energy: -189.755824 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -58.513 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -609.363943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.363943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.859860 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -166.193 Base-Backbone interact. energy: 0.470 local terms energy: -181.500581 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -52.619 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -534.254124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.254124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.724750 (E_RNA) where: Base-Base interactions energy: -381.609 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.421 local terms energy: -152.695191 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -541.620227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.620227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.990708 (E_RNA) where: Base-Base interactions energy: -387.791 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.152 local terms energy: -154.047329 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -717.483679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.483679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.686536 (E_RNA) where: Base-Base interactions energy: -505.385 where: short stacking energy: -207.165 Base-Backbone interact. energy: -0.910 local terms energy: -211.391790 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -690.449420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.449420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.792975 (E_RNA) where: Base-Base interactions energy: -477.197 where: short stacking energy: -203.169 Base-Backbone interact. energy: -2.041 local terms energy: -211.555490 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -63.265 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -677.121286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.121286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.338039 (E_RNA) where: Base-Base interactions energy: -468.817 where: short stacking energy: -186.519 Base-Backbone interact. energy: -0.064 local terms energy: -208.456186 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -667.739224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.739224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.989756 (E_RNA) where: Base-Base interactions energy: -461.062 where: short stacking energy: -187.113 Base-Backbone interact. energy: -0.281 local terms energy: -207.646993 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -646.977887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.977887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.518454 (E_RNA) where: Base-Base interactions energy: -455.909 where: short stacking energy: -182.016 Base-Backbone interact. energy: -0.356 local terms energy: -191.254038 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -660.940520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.940520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.264722 (E_RNA) where: Base-Base interactions energy: -450.702 where: short stacking energy: -180.000 Base-Backbone interact. energy: -0.831 local terms energy: -209.731880 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -647.002927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.002927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.411033 (E_RNA) where: Base-Base interactions energy: -447.092 where: short stacking energy: -191.290 Base-Backbone interact. energy: -0.004 local terms energy: -200.314938 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -588.721307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.322090 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -170.758 Base-Backbone interact. energy: 0.141 local terms energy: -153.793518 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -567.551022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.551022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.311350 (E_RNA) where: Base-Base interactions energy: -405.075 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.325 local terms energy: -162.911523 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -539.833289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.833289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.046516 (E_RNA) where: Base-Base interactions energy: -384.339 where: short stacking energy: -140.212 Base-Backbone interact. energy: -0.457 local terms energy: -155.250639 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -717.856218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.856218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.340037 (E_RNA) where: Base-Base interactions energy: -514.042 where: short stacking energy: -212.654 Base-Backbone interact. energy: 0.168 local terms energy: -204.465902 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -690.627609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.627609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.916587 (E_RNA) where: Base-Base interactions energy: -486.696 where: short stacking energy: -198.312 Base-Backbone interact. energy: 3.153 local terms energy: -207.373261 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -677.897197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.897197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.205222 (E_RNA) where: Base-Base interactions energy: -474.276 where: short stacking energy: -196.885 Base-Backbone interact. energy: -0.315 local terms energy: -203.614577 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -63.683 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -657.270298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.270298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.058846 (E_RNA) where: Base-Base interactions energy: -464.664 where: short stacking energy: -191.015 Base-Backbone interact. energy: -0.127 local terms energy: -193.267607 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -646.855302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.855302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.291256 (E_RNA) where: Base-Base interactions energy: -453.301 where: short stacking energy: -179.729 Base-Backbone interact. energy: -0.524 local terms energy: -193.465952 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -56.389 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -626.600231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.600231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.213004 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -178.958 Base-Backbone interact. energy: -0.014 local terms energy: -186.917174 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -56.205 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -625.396828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.396828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.762098 (E_RNA) where: Base-Base interactions energy: -436.061 where: short stacking energy: -187.460 Base-Backbone interact. energy: -0.984 local terms energy: -188.717397 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -617.555891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.555891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.933158 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.139 local terms energy: -179.772092 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -541.935595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.959613 (E_RNA) where: Base-Base interactions energy: -378.540 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.127 local terms energy: -165.293040 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -531.701819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.080515 (E_RNA) where: Base-Base interactions energy: -385.712 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.265 local terms energy: -146.103408 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -33.988 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -722.976304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.976304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.352476 (E_RNA) where: Base-Base interactions energy: -511.908 where: short stacking energy: -217.244 Base-Backbone interact. energy: 0.167 local terms energy: -211.610655 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -65.039 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -705.315286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.315286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.606576 (E_RNA) where: Base-Base interactions energy: -498.584 where: short stacking energy: -213.046 Base-Backbone interact. energy: 0.683 local terms energy: -207.706481 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -63.556 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -690.665003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.665003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.298900 (E_RNA) where: Base-Base interactions energy: -484.471 where: short stacking energy: -208.211 Base-Backbone interact. energy: 0.414 local terms energy: -207.241727 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -65.220 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -657.399467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.399467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.567057 (E_RNA) where: Base-Base interactions energy: -475.605 where: short stacking energy: -197.231 Base-Backbone interact. energy: -0.306 local terms energy: -181.656601 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -652.851685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.851685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.897367 (E_RNA) where: Base-Base interactions energy: -450.231 where: short stacking energy: -193.671 Base-Backbone interact. energy: -0.019 local terms energy: -202.647308 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -61.169 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -647.351123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.351123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.868824 (E_RNA) where: Base-Base interactions energy: -464.666 where: short stacking energy: -192.375 Base-Backbone interact. energy: -0.358 local terms energy: -182.844492 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -41.797 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -59.708 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -646.554494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.554494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.144588 (E_RNA) where: Base-Base interactions energy: -458.840 where: short stacking energy: -188.675 Base-Backbone interact. energy: 0.784 local terms energy: -189.088920 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -62.989 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -603.466540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.466540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.694831 (E_RNA) where: Base-Base interactions energy: -442.162 where: short stacking energy: -182.402 Base-Backbone interact. energy: -0.380 local terms energy: -161.153312 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -551.402242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.683951 (E_RNA) where: Base-Base interactions energy: -400.063 where: short stacking energy: -145.873 Base-Backbone interact. energy: -1.491 local terms energy: -150.130029 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -29.959 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -536.983071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.983071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.373878 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.183 local terms energy: -153.465346 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -718.959060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.959060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.585649 (E_RNA) where: Base-Base interactions energy: -496.976 where: short stacking energy: -213.648 Base-Backbone interact. energy: -0.078 local terms energy: -222.531694 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -46.489 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -695.608106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.608106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.489697 (E_RNA) where: Base-Base interactions energy: -486.243 where: short stacking energy: -217.588 Base-Backbone interact. energy: -0.186 local terms energy: -210.060547 where: bonds (distance) C4'-P energy: -35.484 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -65.911 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -668.993483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.993483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.620249 (E_RNA) where: Base-Base interactions energy: -471.297 where: short stacking energy: -191.035 Base-Backbone interact. energy: -0.139 local terms energy: -198.184248 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -671.727277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.727277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.032318 (E_RNA) where: Base-Base interactions energy: -482.110 where: short stacking energy: -195.662 Base-Backbone interact. energy: -0.104 local terms energy: -189.818997 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -660.657266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.657266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.876270 (E_RNA) where: Base-Base interactions energy: -458.774 where: short stacking energy: -189.366 Base-Backbone interact. energy: -0.364 local terms energy: -201.738833 where: bonds (distance) C4'-P energy: -32.854 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -57.460 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -623.065974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.065974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.454548 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.118 local terms energy: -177.647601 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -634.456283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.456283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.844484 (E_RNA) where: Base-Base interactions energy: -441.966 where: short stacking energy: -182.584 Base-Backbone interact. energy: -0.016 local terms energy: -192.862729 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -36.489 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -599.410556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.410556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.234630 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -177.322 Base-Backbone interact. energy: -0.443 local terms energy: -170.092038 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -592.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.354982 (E_RNA) where: Base-Base interactions energy: -413.830 where: short stacking energy: -162.964 Base-Backbone interact. energy: -0.400 local terms energy: -179.124739 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -38.951 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -536.108480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.108480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743864 (E_RNA) where: Base-Base interactions energy: -388.547 where: short stacking energy: -145.409 Base-Backbone interact. energy: 0.227 local terms energy: -148.423404 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -710.048726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.048726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.485908 (E_RNA) where: Base-Base interactions energy: -500.380 where: short stacking energy: -197.874 Base-Backbone interact. energy: -0.765 local terms energy: -209.340791 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -59.441 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -710.965103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.008435 (E_RNA) where: Base-Base interactions energy: -490.729 where: short stacking energy: -200.962 Base-Backbone interact. energy: -0.112 local terms energy: -221.167241 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -660.743131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.743131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.992503 (E_RNA) where: Base-Base interactions energy: -464.470 where: short stacking energy: -182.577 Base-Backbone interact. energy: 0.657 local terms energy: -197.179453 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -668.830101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.830101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.378808 (E_RNA) where: Base-Base interactions energy: -467.570 where: short stacking energy: -189.621 Base-Backbone interact. energy: -0.592 local terms energy: -201.216915 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -60.261 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -644.532651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.532651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.877748 (E_RNA) where: Base-Base interactions energy: -458.647 where: short stacking energy: -172.737 Base-Backbone interact. energy: 1.441 local terms energy: -187.671208 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -654.580393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.580393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.861757 (E_RNA) where: Base-Base interactions energy: -464.381 where: short stacking energy: -184.368 Base-Backbone interact. energy: 1.327 local terms energy: -191.807274 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -643.445639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.445639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.758430 (E_RNA) where: Base-Base interactions energy: -457.312 where: short stacking energy: -187.545 Base-Backbone interact. energy: -0.693 local terms energy: -185.753775 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -61.914 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -601.774796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.885770 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.361 local terms energy: -180.633291 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -577.984898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.984898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.226047 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -156.331 Base-Backbone interact. energy: 0.355 local terms energy: -150.519397 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -542.919237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.919237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.380816 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -154.596 Base-Backbone interact. energy: 3.167 local terms energy: -164.691703 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -701.257428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.257428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.966838 (E_RNA) where: Base-Base interactions energy: -500.598 where: short stacking energy: -213.926 Base-Backbone interact. energy: -0.701 local terms energy: -200.667270 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -697.281094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.281094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.092859 (E_RNA) where: Base-Base interactions energy: -489.014 where: short stacking energy: -200.414 Base-Backbone interact. energy: 0.309 local terms energy: -209.388227 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -65.208 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -688.094985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.094985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.311024 (E_RNA) where: Base-Base interactions energy: -478.862 where: short stacking energy: -199.575 Base-Backbone interact. energy: -0.002 local terms energy: -209.446751 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -64.984 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -680.481772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.481772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.903512 (E_RNA) where: Base-Base interactions energy: -474.316 where: short stacking energy: -203.381 Base-Backbone interact. energy: -0.016 local terms energy: -206.571605 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -37.320 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -648.549836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.549836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.812318 (E_RNA) where: Base-Base interactions energy: -453.451 where: short stacking energy: -178.640 Base-Backbone interact. energy: -0.678 local terms energy: -194.682976 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -62.089 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -642.127050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.127050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.282262 (E_RNA) where: Base-Base interactions energy: -471.693 where: short stacking energy: -193.125 Base-Backbone interact. energy: -0.392 local terms energy: -170.197474 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -55.519 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -652.000144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.000144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.542882 (E_RNA) where: Base-Base interactions energy: -454.405 where: short stacking energy: -179.105 Base-Backbone interact. energy: -0.014 local terms energy: -198.123919 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -616.930246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.930246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.390700 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -184.921 Base-Backbone interact. energy: 0.490 local terms energy: -179.105018 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -558.496184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.496184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.173374 (E_RNA) where: Base-Base interactions energy: -396.335 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.506 local terms energy: -162.331899 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -571.054027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.054027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537456 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -162.274 Base-Backbone interact. energy: -0.255 local terms energy: -151.453119 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -699.658561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.658561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.175978 (E_RNA) where: Base-Base interactions energy: -491.654 where: short stacking energy: -205.714 Base-Backbone interact. energy: -0.188 local terms energy: -208.333876 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -697.088756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.088756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.186958 (E_RNA) where: Base-Base interactions energy: -484.743 where: short stacking energy: -206.211 Base-Backbone interact. energy: -0.004 local terms energy: -212.439585 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -65.804 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -686.544505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.544505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.678527 (E_RNA) where: Base-Base interactions energy: -482.432 where: short stacking energy: -207.631 Base-Backbone interact. energy: -0.271 local terms energy: -203.975599 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -63.949 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -681.534440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.534440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.950842 (E_RNA) where: Base-Base interactions energy: -477.197 where: short stacking energy: -198.625 Base-Backbone interact. energy: -0.043 local terms energy: -204.710226 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -38.783 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -661.057754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.057754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.449868 (E_RNA) where: Base-Base interactions energy: -466.757 where: short stacking energy: -194.504 Base-Backbone interact. energy: -0.282 local terms energy: -194.411552 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -59.955 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -654.428893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.428893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.223909 (E_RNA) where: Base-Base interactions energy: -459.080 where: short stacking energy: -187.121 Base-Backbone interact. energy: -0.042 local terms energy: -196.101230 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -60.443 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -636.650888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.650888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.678817 (E_RNA) where: Base-Base interactions energy: -448.326 where: short stacking energy: -194.147 Base-Backbone interact. energy: -0.007 local terms energy: -190.346367 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -61.268 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -636.330355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.330355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.547123 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -177.346 Base-Backbone interact. energy: -0.218 local terms energy: -195.348467 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -59.365 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -540.933309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.933309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.124782 (E_RNA) where: Base-Base interactions energy: -379.700 where: short stacking energy: -138.652 Base-Backbone interact. energy: -1.034 local terms energy: -160.390605 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -570.777619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060744 (E_RNA) where: Base-Base interactions energy: -408.986 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.522 local terms energy: -161.552457 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -709.932268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.932268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.763570 (E_RNA) where: Base-Base interactions energy: -505.656 where: short stacking energy: -204.121 Base-Backbone interact. energy: -0.576 local terms energy: -204.530996 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -687.765736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.765736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.014155 (E_RNA) where: Base-Base interactions energy: -496.431 where: short stacking energy: -212.578 Base-Backbone interact. energy: -0.008 local terms energy: -191.575931 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -686.941369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.941369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.238515 (E_RNA) where: Base-Base interactions energy: -485.553 where: short stacking energy: -207.600 Base-Backbone interact. energy: -0.079 local terms energy: -201.606599 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -61.834 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -698.250891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.250891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.364196 (E_RNA) where: Base-Base interactions energy: -480.695 where: short stacking energy: -200.891 Base-Backbone interact. energy: -0.017 local terms energy: -217.652680 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -66.780 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -652.342528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.342528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.983441 (E_RNA) where: Base-Base interactions energy: -458.819 where: short stacking energy: -194.126 Base-Backbone interact. energy: -0.065 local terms energy: -194.098513 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -61.432 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -663.677725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.677725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.086700 (E_RNA) where: Base-Base interactions energy: -478.213 where: short stacking energy: -193.159 Base-Backbone interact. energy: -0.058 local terms energy: -185.815505 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -617.750254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.750254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.245830 (E_RNA) where: Base-Base interactions energy: -435.569 where: short stacking energy: -178.093 Base-Backbone interact. energy: -0.092 local terms energy: -182.584616 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -61.808 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -618.566522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.566522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.496524 (E_RNA) where: Base-Base interactions energy: -441.360 where: short stacking energy: -183.321 Base-Backbone interact. energy: -0.027 local terms energy: -179.110332 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -57.873 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -574.747375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.747375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233957 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -172.809 Base-Backbone interact. energy: -0.219 local terms energy: -150.092115 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -532.959797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.959797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.482872 (E_RNA) where: Base-Base interactions energy: -367.602 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.947 local terms energy: -164.934197 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -701.072652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.072652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.792440 (E_RNA) where: Base-Base interactions energy: -500.917 where: short stacking energy: -203.058 Base-Backbone interact. energy: -0.164 local terms energy: -200.712142 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -704.812467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.812467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.237969 (E_RNA) where: Base-Base interactions energy: -488.742 where: short stacking energy: -209.577 Base-Backbone interact. energy: -0.355 local terms energy: -216.140519 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -697.732293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.732293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.004526 (E_RNA) where: Base-Base interactions energy: -492.694 where: short stacking energy: -217.915 Base-Backbone interact. energy: -0.078 local terms energy: -205.232421 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -664.939900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.939900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.225503 (E_RNA) where: Base-Base interactions energy: -471.227 where: short stacking energy: -190.664 Base-Backbone interact. energy: -0.139 local terms energy: -193.858720 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -656.645937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.645937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.255922 (E_RNA) where: Base-Base interactions energy: -465.510 where: short stacking energy: -206.548 Base-Backbone interact. energy: -0.099 local terms energy: -191.647459 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -58.708 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -641.498674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.498674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.945068 (E_RNA) where: Base-Base interactions energy: -453.464 where: short stacking energy: -186.172 Base-Backbone interact. energy: -0.221 local terms energy: -188.260133 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -632.769486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.769486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.068955 (E_RNA) where: Base-Base interactions energy: -452.382 where: short stacking energy: -184.599 Base-Backbone interact. energy: -0.060 local terms energy: -180.626692 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -57.934 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -613.507842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.507842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.554072 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -169.996 Base-Backbone interact. energy: -0.306 local terms energy: -177.741449 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -56.082 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -578.755265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.755265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.127168 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.184 local terms energy: -172.841201 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -540.940708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.959056 (E_RNA) where: Base-Base interactions energy: -384.005 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.627 local terms energy: -157.327172 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -719.936881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.936881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.275800 (E_RNA) where: Base-Base interactions energy: -498.961 where: short stacking energy: -205.657 Base-Backbone interact. energy: -1.551 local terms energy: -219.763758 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -700.124530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.124530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.342031 (E_RNA) where: Base-Base interactions energy: -491.215 where: short stacking energy: -192.027 Base-Backbone interact. energy: -0.217 local terms energy: -208.910799 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -40.333 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -689.257337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.257337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.510145 (E_RNA) where: Base-Base interactions energy: -480.852 where: short stacking energy: -203.661 Base-Backbone interact. energy: -0.528 local terms energy: -208.129620 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -683.095454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.095454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.093666 (E_RNA) where: Base-Base interactions energy: -484.610 where: short stacking energy: -202.270 Base-Backbone interact. energy: -0.271 local terms energy: -199.213141 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -62.014 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -653.513357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.513357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.070976 (E_RNA) where: Base-Base interactions energy: -459.746 where: short stacking energy: -185.501 Base-Backbone interact. energy: 0.125 local terms energy: -194.450616 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -54.946 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -631.066332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.066332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.193305 (E_RNA) where: Base-Base interactions energy: -446.738 where: short stacking energy: -175.606 Base-Backbone interact. energy: -0.175 local terms energy: -184.281050 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -648.919372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.919372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.909537 (E_RNA) where: Base-Base interactions energy: -468.088 where: short stacking energy: -193.252 Base-Backbone interact. energy: -0.978 local terms energy: -180.843976 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -609.136742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.136742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454252 (E_RNA) where: Base-Base interactions energy: -427.341 where: short stacking energy: -175.508 Base-Backbone interact. energy: 0.514 local terms energy: -183.626983 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -554.367732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.367732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.537830 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.459 local terms energy: -153.406706 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -529.495166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.495166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.007543 (E_RNA) where: Base-Base interactions energy: -370.848 where: short stacking energy: -137.330 Base-Backbone interact. energy: -1.184 local terms energy: -157.974986 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -708.012373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.012373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.139349 (E_RNA) where: Base-Base interactions energy: -482.206 where: short stacking energy: -210.742 Base-Backbone interact. energy: -0.016 local terms energy: -225.918020 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -45.650 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -703.165058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.165058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.352223 (E_RNA) where: Base-Base interactions energy: -494.921 where: short stacking energy: -213.360 Base-Backbone interact. energy: -0.085 local terms energy: -208.346253 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -700.200381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.200381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.774134 (E_RNA) where: Base-Base interactions energy: -501.555 where: short stacking energy: -206.412 Base-Backbone interact. energy: -0.907 local terms energy: -198.312402 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -662.882808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.882808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.604219 (E_RNA) where: Base-Base interactions energy: -459.182 where: short stacking energy: -193.635 Base-Backbone interact. energy: -0.731 local terms energy: -203.690498 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -40.535 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -56.680 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -647.839000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.839000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.285221 (E_RNA) where: Base-Base interactions energy: -454.766 where: short stacking energy: -186.139 Base-Backbone interact. energy: -0.351 local terms energy: -193.167892 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -642.986110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.986110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.846976 (E_RNA) where: Base-Base interactions energy: -460.925 where: short stacking energy: -182.023 Base-Backbone interact. energy: -0.098 local terms energy: -182.823516 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -57.944 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -636.235535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.235535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.319997 (E_RNA) where: Base-Base interactions energy: -451.106 where: short stacking energy: -187.321 Base-Backbone interact. energy: -0.499 local terms energy: -186.715496 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -62.476 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -592.614978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.614978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.843160 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -174.721 Base-Backbone interact. energy: 1.155 local terms energy: -173.505027 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -614.898625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.898625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.191475 (E_RNA) where: Base-Base interactions energy: -448.923 where: short stacking energy: -186.001 Base-Backbone interact. energy: -0.481 local terms energy: -165.787483 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -55.632 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -546.562455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.642206 (E_RNA) where: Base-Base interactions energy: -379.014 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.438 local terms energy: -167.190180 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -711.373530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.373530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.712791 (E_RNA) where: Base-Base interactions energy: -497.982 where: short stacking energy: -212.147 Base-Backbone interact. energy: -0.245 local terms energy: -213.486228 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -48.886 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -66.513 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -695.194060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.194060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.793697 (E_RNA) where: Base-Base interactions energy: -481.336 where: short stacking energy: -213.198 Base-Backbone interact. energy: -0.071 local terms energy: -214.386533 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -672.361492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.361492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.714919 (E_RNA) where: Base-Base interactions energy: -474.691 where: short stacking energy: -199.971 Base-Backbone interact. energy: 0.243 local terms energy: -198.267543 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -38.378 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -65.035 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -681.375178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.375178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.862655 (E_RNA) where: Base-Base interactions energy: -479.480 where: short stacking energy: -198.530 Base-Backbone interact. energy: -1.438 local terms energy: -200.944504 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -652.493598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.493598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.121249 (E_RNA) where: Base-Base interactions energy: -464.160 where: short stacking energy: -182.500 Base-Backbone interact. energy: -0.134 local terms energy: -188.827545 where: bonds (distance) C4'-P energy: -37.235 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -640.961494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.961494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.424715 (E_RNA) where: Base-Base interactions energy: -445.434 where: short stacking energy: -177.957 Base-Backbone interact. energy: -0.037 local terms energy: -195.953535 where: bonds (distance) C4'-P energy: -34.244 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -623.056657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.056657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.687067 (E_RNA) where: Base-Base interactions energy: -443.452 where: short stacking energy: -195.192 Base-Backbone interact. energy: -0.960 local terms energy: -179.275061 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -37.357 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -56.461 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -600.100511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.100511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.378622 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.181 local terms energy: -186.379429 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -598.427706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.427706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.583753 (E_RNA) where: Base-Base interactions energy: -421.743 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.178 local terms energy: -176.662850 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -550.057405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.057405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.567303 (E_RNA) where: Base-Base interactions energy: -390.249 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.151 local terms energy: -160.166552 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -702.655443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.655443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.905858 (E_RNA) where: Base-Base interactions energy: -484.638 where: short stacking energy: -213.814 Base-Backbone interact. energy: -0.778 local terms energy: -217.489948 where: bonds (distance) C4'-P energy: -35.475 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -67.074 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -700.320423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.320423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.462580 (E_RNA) where: Base-Base interactions energy: -494.943 where: short stacking energy: -214.913 Base-Backbone interact. energy: 1.136 local terms energy: -206.656265 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -66.994 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -678.946055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.946055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.310072 (E_RNA) where: Base-Base interactions energy: -465.269 where: short stacking energy: -195.166 Base-Backbone interact. energy: -0.018 local terms energy: -214.022971 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -65.853 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -678.196297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.196297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.290336 (E_RNA) where: Base-Base interactions energy: -468.033 where: short stacking energy: -194.541 Base-Backbone interact. energy: -0.519 local terms energy: -209.738449 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -654.658342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.658342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.781925 (E_RNA) where: Base-Base interactions energy: -469.696 where: short stacking energy: -185.322 Base-Backbone interact. energy: -0.052 local terms energy: -185.034102 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -635.687934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.687934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.010843 (E_RNA) where: Base-Base interactions energy: -445.732 where: short stacking energy: -192.720 Base-Backbone interact. energy: -0.717 local terms energy: -189.562188 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -37.108 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -29.767 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -636.695446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.695446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.509308 (E_RNA) where: Base-Base interactions energy: -446.260 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.108 local terms energy: -191.141672 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -607.095256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.095256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.757423 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.129 local terms energy: -182.553057 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -566.125774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.125774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.631984 (E_RNA) where: Base-Base interactions energy: -391.597 where: short stacking energy: -150.654 Base-Backbone interact. energy: 1.558 local terms energy: -176.592748 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -538.542832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.542832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.861716 (E_RNA) where: Base-Base interactions energy: -383.239 where: short stacking energy: -148.185 Base-Backbone interact. energy: 0.928 local terms energy: -156.549818 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -706.305377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.305377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.489267 (E_RNA) where: Base-Base interactions energy: -491.633 where: short stacking energy: -213.502 Base-Backbone interact. energy: 1.446 local terms energy: -216.302899 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -38.289 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -689.729233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.729233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.086644 (E_RNA) where: Base-Base interactions energy: -474.859 where: short stacking energy: -204.951 Base-Backbone interact. energy: -0.021 local terms energy: -215.206822 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -61.312 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -682.588518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.588518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.071167 (E_RNA) where: Base-Base interactions energy: -478.770 where: short stacking energy: -202.766 Base-Backbone interact. energy: -0.128 local terms energy: -204.172226 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -63.298 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -667.882820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.882820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.047989 (E_RNA) where: Base-Base interactions energy: -476.916 where: short stacking energy: -199.833 Base-Backbone interact. energy: -0.004 local terms energy: -191.128655 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -644.275624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.275624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.850728 (E_RNA) where: Base-Base interactions energy: -449.556 where: short stacking energy: -189.352 Base-Backbone interact. energy: -0.039 local terms energy: -195.255424 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -637.457175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.457175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.622355 (E_RNA) where: Base-Base interactions energy: -451.801 where: short stacking energy: -179.070 Base-Backbone interact. energy: -0.867 local terms energy: -184.954109 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -55.164 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -629.432220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.432220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.814371 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -182.479 Base-Backbone interact. energy: -0.202 local terms energy: -193.123014 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -581.585715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.585715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955405 (E_RNA) where: Base-Base interactions energy: -423.726 where: short stacking energy: -175.051 Base-Backbone interact. energy: -0.445 local terms energy: -157.784956 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -619.602773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.602773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.919795 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -178.715 Base-Backbone interact. energy: -0.832 local terms energy: -180.942363 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -540.973472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.973472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.185358 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -148.062 Base-Backbone interact. energy: 0.746 local terms energy: -150.955542 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -707.985667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.985667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.224368 (E_RNA) where: Base-Base interactions energy: -489.069 where: short stacking energy: -220.800 Base-Backbone interact. energy: -0.042 local terms energy: -219.113115 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -689.600750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.600750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.097703 (E_RNA) where: Base-Base interactions energy: -483.472 where: short stacking energy: -192.598 Base-Backbone interact. energy: -0.194 local terms energy: -206.431194 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -685.642495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.642495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.954615 (E_RNA) where: Base-Base interactions energy: -486.587 where: short stacking energy: -204.545 Base-Backbone interact. energy: -0.003 local terms energy: -201.364997 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -661.654473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.654473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.990755 (E_RNA) where: Base-Base interactions energy: -462.202 where: short stacking energy: -199.680 Base-Backbone interact. energy: 0.118 local terms energy: -199.907376 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -58.426 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -664.311421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.311421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.127522 (E_RNA) where: Base-Base interactions energy: -474.981 where: short stacking energy: -188.954 Base-Backbone interact. energy: -0.784 local terms energy: -189.362155 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -636.893930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.893930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.127263 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -186.343 Base-Backbone interact. energy: -0.244 local terms energy: -191.553725 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -630.589045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.589045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.957249 (E_RNA) where: Base-Base interactions energy: -450.638 where: short stacking energy: -187.379 Base-Backbone interact. energy: 1.304 local terms energy: -181.622996 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -597.634793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.634793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222871 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -176.929 Base-Backbone interact. energy: -0.122 local terms energy: -164.201048 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -58.020 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -576.454049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.454049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.953547 (E_RNA) where: Base-Base interactions energy: -410.059 where: short stacking energy: -173.259 Base-Backbone interact. energy: -1.324 local terms energy: -165.570553 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -532.257996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.257996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.574346 (E_RNA) where: Base-Base interactions energy: -373.905 where: short stacking energy: -151.310 Base-Backbone interact. energy: 2.356 local terms energy: -161.024632 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -720.455062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.455062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.627012 (E_RNA) where: Base-Base interactions energy: -505.378 where: short stacking energy: -211.831 Base-Backbone interact. energy: -0.019 local terms energy: -215.230664 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -65.885 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -683.291087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.291087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.780722 (E_RNA) where: Base-Base interactions energy: -482.811 where: short stacking energy: -199.310 Base-Backbone interact. energy: -0.213 local terms energy: -200.755861 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -702.555735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.555735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.686525 (E_RNA) where: Base-Base interactions energy: -502.005 where: short stacking energy: -208.548 Base-Backbone interact. energy: -0.187 local terms energy: -200.494648 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -61.727 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -649.909671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.909671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.807766 (E_RNA) where: Base-Base interactions energy: -467.823 where: short stacking energy: -195.616 Base-Backbone interact. energy: 1.605 local terms energy: -184.589258 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -56.464 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -657.646197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.646197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.786369 (E_RNA) where: Base-Base interactions energy: -470.797 where: short stacking energy: -197.646 Base-Backbone interact. energy: 0.631 local terms energy: -187.620240 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -606.579685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.579685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.836800 (E_RNA) where: Base-Base interactions energy: -420.568 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.788 local terms energy: -186.480902 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -638.058922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.058922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.370022 (E_RNA) where: Base-Base interactions energy: -455.603 where: short stacking energy: -189.377 Base-Backbone interact. energy: -0.127 local terms energy: -182.640441 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -610.149550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.149550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.755101 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.356 local terms energy: -168.401552 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -588.458710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.458710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.193552 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.183 local terms energy: -174.921959 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -509.794934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.794934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.606391 (E_RNA) where: Base-Base interactions energy: -366.344 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.272 local terms energy: -143.990553 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -710.761043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.761043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.901550 (E_RNA) where: Base-Base interactions energy: -499.964 where: short stacking energy: -211.447 Base-Backbone interact. energy: -0.059 local terms energy: -210.879009 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -35.468 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -67.768 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -687.656588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.656588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.612639 (E_RNA) where: Base-Base interactions energy: -484.112 where: short stacking energy: -212.382 Base-Backbone interact. energy: -0.005 local terms energy: -204.495686 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -64.103 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -680.339567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.339567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.867644 (E_RNA) where: Base-Base interactions energy: -486.607 where: short stacking energy: -199.879 Base-Backbone interact. energy: -0.283 local terms energy: -193.977226 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -55.325 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -671.232822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.232822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.344716 (E_RNA) where: Base-Base interactions energy: -475.716 where: short stacking energy: -205.642 Base-Backbone interact. energy: 2.784 local terms energy: -198.412670 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -29.947 tors. eta vs tors. theta energy: -59.457 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -635.545316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.545316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.324304 (E_RNA) where: Base-Base interactions energy: -454.036 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.088 local terms energy: -182.200408 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -633.167998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.167998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.838017 (E_RNA) where: Base-Base interactions energy: -456.307 where: short stacking energy: -179.424 Base-Backbone interact. energy: -0.138 local terms energy: -177.393594 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -615.416161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.416161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.321399 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -183.716 Base-Backbone interact. energy: -0.079 local terms energy: -175.972803 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -609.148107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.148107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.245757 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -178.500 Base-Backbone interact. energy: -0.162 local terms energy: -182.752071 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -59.203 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -586.026347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.026347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.526035 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.090 local terms energy: -175.321016 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -510.432281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.432281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.195774 (E_RNA) where: Base-Base interactions energy: -364.943 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.648 local terms energy: -145.604944 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -708.214946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.214946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.446179 (E_RNA) where: Base-Base interactions energy: -506.231 where: short stacking energy: -208.112 Base-Backbone interact. energy: -0.019 local terms energy: -202.196970 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -65.393 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -698.682300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.682300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.145105 (E_RNA) where: Base-Base interactions energy: -493.206 where: short stacking energy: -202.987 Base-Backbone interact. energy: -0.088 local terms energy: -205.851240 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -683.195844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.195844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.831793 (E_RNA) where: Base-Base interactions energy: -480.859 where: short stacking energy: -190.790 Base-Backbone interact. energy: -0.265 local terms energy: -202.708145 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -692.991652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.991652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.656143 (E_RNA) where: Base-Base interactions energy: -495.300 where: short stacking energy: -203.437 Base-Backbone interact. energy: -0.385 local terms energy: -197.972086 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -661.886313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.886313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.037916 (E_RNA) where: Base-Base interactions energy: -465.601 where: short stacking energy: -188.874 Base-Backbone interact. energy: -0.144 local terms energy: -196.293310 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -638.265127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.265127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.658192 (E_RNA) where: Base-Base interactions energy: -451.665 where: short stacking energy: -193.724 Base-Backbone interact. energy: -0.166 local terms energy: -186.827241 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -40.838 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -57.813 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -630.977718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.977718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.525585 (E_RNA) where: Base-Base interactions energy: -440.306 where: short stacking energy: -184.031 Base-Backbone interact. energy: -0.019 local terms energy: -191.200159 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -614.369017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.369017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.981186 (E_RNA) where: Base-Base interactions energy: -431.774 where: short stacking energy: -182.450 Base-Backbone interact. energy: 0.619 local terms energy: -183.826636 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -600.886581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.886581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488913 (E_RNA) where: Base-Base interactions energy: -415.832 where: short stacking energy: -177.730 Base-Backbone interact. energy: -0.044 local terms energy: -185.613520 where: bonds (distance) C4'-P energy: -33.027 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -54.477 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -531.511461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.511461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.959100 (E_RNA) where: Base-Base interactions energy: -379.085 where: short stacking energy: -142.581 Base-Backbone interact. energy: -0.193 local terms energy: -152.681356 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -706.421823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.421823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.693902 (E_RNA) where: Base-Base interactions energy: -488.713 where: short stacking energy: -208.659 Base-Backbone interact. energy: -0.001 local terms energy: -217.979552 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -67.013 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -702.320985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.320985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.633775 (E_RNA) where: Base-Base interactions energy: -492.892 where: short stacking energy: -214.973 Base-Backbone interact. energy: 0.227 local terms energy: -209.968565 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -42.488 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -63.260 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -681.860505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.860505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.994044 (E_RNA) where: Base-Base interactions energy: -482.493 where: short stacking energy: -196.800 Base-Backbone interact. energy: 1.433 local terms energy: -200.934302 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -59.147 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -679.389126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.389126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.558853 (E_RNA) where: Base-Base interactions energy: -478.339 where: short stacking energy: -203.127 Base-Backbone interact. energy: -0.354 local terms energy: -200.865813 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -661.864889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.864889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.393060 (E_RNA) where: Base-Base interactions energy: -473.251 where: short stacking energy: -197.268 Base-Backbone interact. energy: -0.024 local terms energy: -189.118896 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -64.690 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -630.217976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.217976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.308053 (E_RNA) where: Base-Base interactions energy: -455.669 where: short stacking energy: -188.925 Base-Backbone interact. energy: -0.014 local terms energy: -174.625000 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -619.364630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.364630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.852162 (E_RNA) where: Base-Base interactions energy: -448.179 where: short stacking energy: -186.399 Base-Backbone interact. energy: -0.031 local terms energy: -171.642513 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -55.935 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -610.759684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.759684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.040376 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -172.355 Base-Backbone interact. energy: -0.682 local terms energy: -182.756957 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -578.357467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.357467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782372 (E_RNA) where: Base-Base interactions energy: -408.247 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.298 local terms energy: -170.237398 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -531.610719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.610719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.918039 (E_RNA) where: Base-Base interactions energy: -372.962 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.204 local terms energy: -158.751998 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -709.802831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.802831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.138311 (E_RNA) where: Base-Base interactions energy: -494.989 where: short stacking energy: -212.333 Base-Backbone interact. energy: -0.332 local terms energy: -214.817600 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -66.878 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -700.681560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.681560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.229093 (E_RNA) where: Base-Base interactions energy: -498.475 where: short stacking energy: -214.656 Base-Backbone interact. energy: -0.360 local terms energy: -202.394400 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -64.771 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -689.735172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.735172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.835311 (E_RNA) where: Base-Base interactions energy: -486.949 where: short stacking energy: -206.034 Base-Backbone interact. energy: -0.009 local terms energy: -202.877052 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -656.021233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.021233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.751123 (E_RNA) where: Base-Base interactions energy: -465.380 where: short stacking energy: -183.814 Base-Backbone interact. energy: -0.967 local terms energy: -190.404567 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -55.335 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -664.526667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.526667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.613447 (E_RNA) where: Base-Base interactions energy: -466.322 where: short stacking energy: -193.789 Base-Backbone interact. energy: -0.042 local terms energy: -198.250178 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -643.673087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.673087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.986353 (E_RNA) where: Base-Base interactions energy: -453.508 where: short stacking energy: -181.888 Base-Backbone interact. energy: -0.963 local terms energy: -189.514547 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -58.230 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -615.196754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.196754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.084161 (E_RNA) where: Base-Base interactions energy: -442.587 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.291 local terms energy: -173.205845 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -54.497 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -597.639578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.639578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.478015 (E_RNA) where: Base-Base interactions energy: -435.353 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.234 local terms energy: -162.890426 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -586.043820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259828 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -168.484 Base-Backbone interact. energy: 0.097 local terms energy: -170.331437 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -550.577833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.723831 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.344 local terms energy: -142.661682 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -702.469263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.469263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.820721 (E_RNA) where: Base-Base interactions energy: -491.128 where: short stacking energy: -201.059 Base-Backbone interact. energy: -0.002 local terms energy: -211.690539 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -691.245110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.245110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.379328 (E_RNA) where: Base-Base interactions energy: -477.750 where: short stacking energy: -202.573 Base-Backbone interact. energy: -0.103 local terms energy: -213.526578 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -67.302 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -674.146013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.146013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.536805 (E_RNA) where: Base-Base interactions energy: -487.629 where: short stacking energy: -194.133 Base-Backbone interact. energy: -0.079 local terms energy: -186.829506 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -670.700116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.700116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.375737 (E_RNA) where: Base-Base interactions energy: -472.569 where: short stacking energy: -187.321 Base-Backbone interact. energy: 1.040 local terms energy: -199.846200 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -649.057959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.057959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.350289 (E_RNA) where: Base-Base interactions energy: -459.650 where: short stacking energy: -189.440 Base-Backbone interact. energy: -0.494 local terms energy: -189.205960 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -647.000327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.000327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.557775 (E_RNA) where: Base-Base interactions energy: -448.594 where: short stacking energy: -186.886 Base-Backbone interact. energy: -0.381 local terms energy: -198.582752 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -629.501933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.501933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.685157 (E_RNA) where: Base-Base interactions energy: -459.174 where: short stacking energy: -192.939 Base-Backbone interact. energy: 0.917 local terms energy: -171.427800 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -54.155 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -614.112423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.112423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.391506 (E_RNA) where: Base-Base interactions energy: -445.254 where: short stacking energy: -179.990 Base-Backbone interact. energy: 0.649 local terms energy: -169.786598 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -597.953541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.953541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440484 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -172.446 Base-Backbone interact. energy: 0.532 local terms energy: -169.334715 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -528.155927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.155927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.223086 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -141.938 Base-Backbone interact. energy: -0.511 local terms energy: -127.250554 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -699.935485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.935485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.082834 (E_RNA) where: Base-Base interactions energy: -494.726 where: short stacking energy: -202.974 Base-Backbone interact. energy: -0.368 local terms energy: -204.988196 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -37.578 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -62.735 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -690.886188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.886188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.008794 (E_RNA) where: Base-Base interactions energy: -478.109 where: short stacking energy: -208.574 Base-Backbone interact. energy: -0.078 local terms energy: -212.821627 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -63.161 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -678.024382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.024382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.264286 (E_RNA) where: Base-Base interactions energy: -471.895 where: short stacking energy: -196.522 Base-Backbone interact. energy: -0.319 local terms energy: -206.050482 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -682.643363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.643363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.060513 (E_RNA) where: Base-Base interactions energy: -483.720 where: short stacking energy: -204.209 Base-Backbone interact. energy: -0.087 local terms energy: -199.252702 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -62.466 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -671.833273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.833273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.567514 (E_RNA) where: Base-Base interactions energy: -475.519 where: short stacking energy: -206.802 Base-Backbone interact. energy: -0.002 local terms energy: -197.046798 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -34.974 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -61.816 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -633.254818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.254818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.957206 (E_RNA) where: Base-Base interactions energy: -448.704 where: short stacking energy: -189.476 Base-Backbone interact. energy: -1.205 local terms energy: -184.047966 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -628.152135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.152135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.413393 (E_RNA) where: Base-Base interactions energy: -443.463 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.281 local terms energy: -184.669318 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -620.745492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.745492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.236972 (E_RNA) where: Base-Base interactions energy: -440.593 where: short stacking energy: -186.765 Base-Backbone interact. energy: -0.337 local terms energy: -180.307454 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -590.698581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.698581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.867554 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -173.055 Base-Backbone interact. energy: 0.642 local terms energy: -165.250375 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -37.841 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -523.280234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.280234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.027048 (E_RNA) where: Base-Base interactions energy: -375.143 where: short stacking energy: -135.926 Base-Backbone interact. energy: -0.385 local terms energy: -149.498743 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -713.712018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.712018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.334894 (E_RNA) where: Base-Base interactions energy: -488.534 where: short stacking energy: -210.550 Base-Backbone interact. energy: -0.632 local terms energy: -225.169565 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -704.871761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.871761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.523274 (E_RNA) where: Base-Base interactions energy: -492.872 where: short stacking energy: -204.518 Base-Backbone interact. energy: 0.324 local terms energy: -212.975548 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -67.457 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -678.987945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.987945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.243146 (E_RNA) where: Base-Base interactions energy: -473.173 where: short stacking energy: -194.857 Base-Backbone interact. energy: -0.108 local terms energy: -205.962511 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -58.446 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -686.845997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.845997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.409762 (E_RNA) where: Base-Base interactions energy: -471.497 where: short stacking energy: -198.904 Base-Backbone interact. energy: -0.074 local terms energy: -215.838470 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -66.713 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -653.098827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.098827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.696625 (E_RNA) where: Base-Base interactions energy: -463.026 where: short stacking energy: -202.317 Base-Backbone interact. energy: -0.078 local terms energy: -192.592581 where: bonds (distance) C4'-P energy: -31.602 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -53.782 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -629.400058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.400058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.941289 (E_RNA) where: Base-Base interactions energy: -439.441 where: short stacking energy: -179.503 Base-Backbone interact. energy: -1.244 local terms energy: -189.256457 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -618.441099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.441099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.701043 (E_RNA) where: Base-Base interactions energy: -430.598 where: short stacking energy: -167.275 Base-Backbone interact. energy: 0.003 local terms energy: -188.106404 where: bonds (distance) C4'-P energy: -34.616 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -602.185257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.185257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.006719 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -173.806 Base-Backbone interact. energy: 0.059 local terms energy: -177.773439 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -56.103 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -597.805231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.805231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553070 (E_RNA) where: Base-Base interactions energy: -419.130 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.325 local terms energy: -179.097988 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -567.411794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.411794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.035830 (E_RNA) where: Base-Base interactions energy: -421.280 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.494 local terms energy: -146.260992 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -711.760144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.760144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.222499 (E_RNA) where: Base-Base interactions energy: -488.335 where: short stacking energy: -213.135 Base-Backbone interact. energy: -2.037 local terms energy: -221.850931 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -44.440 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -65.809 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -699.057401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.057401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.260703 (E_RNA) where: Base-Base interactions energy: -493.098 where: short stacking energy: -198.158 Base-Backbone interact. energy: -0.030 local terms energy: -206.133195 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -62.614 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -684.145741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.145741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.311395 (E_RNA) where: Base-Base interactions energy: -481.563 where: short stacking energy: -209.239 Base-Backbone interact. energy: 0.417 local terms energy: -203.165801 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -40.627 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -690.115426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.115426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.561032 (E_RNA) where: Base-Base interactions energy: -479.081 where: short stacking energy: -204.757 Base-Backbone interact. energy: -0.676 local terms energy: -210.803886 where: bonds (distance) C4'-P energy: -34.579 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -65.801 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -642.026135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.026135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.501344 (E_RNA) where: Base-Base interactions energy: -457.043 where: short stacking energy: -200.226 Base-Backbone interact. energy: -0.013 local terms energy: -185.445105 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -59.855 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -642.807473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.807473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.185512 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -192.138 Base-Backbone interact. energy: -0.084 local terms energy: -204.447340 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -62.604 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -641.969937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.969937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.274506 (E_RNA) where: Base-Base interactions energy: -463.192 where: short stacking energy: -190.197 Base-Backbone interact. energy: -0.460 local terms energy: -178.622340 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -618.060396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.060396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.439946 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -178.061 Base-Backbone interact. energy: -0.622 local terms energy: -178.162077 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -592.785942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.785942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245918 (E_RNA) where: Base-Base interactions energy: -426.636 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.478 local terms energy: -166.131799 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -29.502 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -574.693163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.693163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.328821 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -162.020 Base-Backbone interact. energy: -0.145 local terms energy: -151.074722 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -709.065219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.065219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.119518 (E_RNA) where: Base-Base interactions energy: -496.279 where: short stacking energy: -208.661 Base-Backbone interact. energy: -0.003 local terms energy: -212.837329 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -699.056602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.056602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.737562 (E_RNA) where: Base-Base interactions energy: -480.916 where: short stacking energy: -196.899 Base-Backbone interact. energy: -0.058 local terms energy: -218.763065 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -46.332 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -66.733 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -682.205745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.205745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.355917 (E_RNA) where: Base-Base interactions energy: -489.492 where: short stacking energy: -189.464 Base-Backbone interact. energy: 0.558 local terms energy: -193.421806 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -59.879 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -673.890283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.890283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.037302 (E_RNA) where: Base-Base interactions energy: -470.545 where: short stacking energy: -195.555 Base-Backbone interact. energy: -0.030 local terms energy: -203.461408 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -61.256 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -635.699537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.699537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.849975 (E_RNA) where: Base-Base interactions energy: -448.225 where: short stacking energy: -176.913 Base-Backbone interact. energy: -0.348 local terms energy: -187.277310 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -37.694 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -635.173800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.173800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.984954 (E_RNA) where: Base-Base interactions energy: -455.553 where: short stacking energy: -182.474 Base-Backbone interact. energy: -0.519 local terms energy: -179.912957 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -38.580 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -635.300880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.300880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.789475 (E_RNA) where: Base-Base interactions energy: -437.771 where: short stacking energy: -181.780 Base-Backbone interact. energy: -0.096 local terms energy: -197.922853 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -58.626 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -599.218536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.432080 (E_RNA) where: Base-Base interactions energy: -412.162 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.371 local terms energy: -186.899356 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -54.251 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -591.148314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354342 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -171.054 Base-Backbone interact. energy: -0.267 local terms energy: -180.692807 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -544.978536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.978536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.782912 (E_RNA) where: Base-Base interactions energy: -394.924 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.784 local terms energy: -150.075132 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -709.667151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.667151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.726228 (E_RNA) where: Base-Base interactions energy: -494.042 where: short stacking energy: -198.720 Base-Backbone interact. energy: -0.159 local terms energy: -215.525277 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -677.249708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.249708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.694759 (E_RNA) where: Base-Base interactions energy: -477.558 where: short stacking energy: -188.068 Base-Backbone interact. energy: -0.204 local terms energy: -199.933039 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -59.395 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -694.755259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.755259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.200365 (E_RNA) where: Base-Base interactions energy: -482.807 where: short stacking energy: -204.680 Base-Backbone interact. energy: -0.077 local terms energy: -212.316299 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -653.017900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.017900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.482388 (E_RNA) where: Base-Base interactions energy: -454.823 where: short stacking energy: -177.631 Base-Backbone interact. energy: -1.122 local terms energy: -197.537162 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -645.331091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.331091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.648369 (E_RNA) where: Base-Base interactions energy: -460.674 where: short stacking energy: -195.147 Base-Backbone interact. energy: -0.262 local terms energy: -184.713166 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -57.594 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -625.544620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.544620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.521631 (E_RNA) where: Base-Base interactions energy: -456.906 where: short stacking energy: -185.700 Base-Backbone interact. energy: -0.183 local terms energy: -169.433066 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -601.035423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.035423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745575 (E_RNA) where: Base-Base interactions energy: -434.355 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.055 local terms energy: -167.334931 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -608.710975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.710975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.984710 (E_RNA) where: Base-Base interactions energy: -445.941 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.304 local terms energy: -162.739323 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -27.817 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -612.242419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.242419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.991872 (E_RNA) where: Base-Base interactions energy: -431.540 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.306 local terms energy: -181.145065 where: bonds (distance) C4'-P energy: -33.646 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -544.024034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.024034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.528782 (E_RNA) where: Base-Base interactions energy: -375.069 where: short stacking energy: -141.522 Base-Backbone interact. energy: -0.416 local terms energy: -169.043362 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -708.580618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.580618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.335036 (E_RNA) where: Base-Base interactions energy: -491.723 where: short stacking energy: -197.752 Base-Backbone interact. energy: -0.207 local terms energy: -217.404979 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -695.476481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.476481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.729660 (E_RNA) where: Base-Base interactions energy: -491.067 where: short stacking energy: -192.441 Base-Backbone interact. energy: -1.253 local terms energy: -203.409605 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -684.087550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.087550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.380278 (E_RNA) where: Base-Base interactions energy: -482.450 where: short stacking energy: -199.954 Base-Backbone interact. energy: -0.135 local terms energy: -201.795418 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -696.420436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.420436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.740959 (E_RNA) where: Base-Base interactions energy: -488.869 where: short stacking energy: -197.902 Base-Backbone interact. energy: -0.155 local terms energy: -207.716992 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -29.794 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -630.471620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.471620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.768669 (E_RNA) where: Base-Base interactions energy: -448.092 where: short stacking energy: -184.339 Base-Backbone interact. energy: -0.006 local terms energy: -182.670836 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -641.757495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.757495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.878500 (E_RNA) where: Base-Base interactions energy: -450.599 where: short stacking energy: -190.442 Base-Backbone interact. energy: -0.109 local terms energy: -191.170937 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -55.431 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -627.088696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.088696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.191770 (E_RNA) where: Base-Base interactions energy: -452.437 where: short stacking energy: -187.048 Base-Backbone interact. energy: -0.648 local terms energy: -175.107080 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -60.469 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -601.849304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.849304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.860985 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.706 local terms energy: -182.750938 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -32.686 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -609.130581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.130581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.407980 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.615 local terms energy: -167.457746 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -54.255 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -545.212167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.212167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.365405 (E_RNA) where: Base-Base interactions energy: -388.797 where: short stacking energy: -147.027 Base-Backbone interact. energy: -0.513 local terms energy: -157.056192 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -700.700185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.700185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.208235 (E_RNA) where: Base-Base interactions energy: -485.923 where: short stacking energy: -199.810 Base-Backbone interact. energy: -0.063 local terms energy: -215.221945 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -62.522 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -684.182387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.182387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.621728 (E_RNA) where: Base-Base interactions energy: -480.428 where: short stacking energy: -199.955 Base-Backbone interact. energy: -0.896 local terms energy: -203.298118 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -61.113 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -677.383789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.383789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.588712 (E_RNA) where: Base-Base interactions energy: -467.777 where: short stacking energy: -190.758 Base-Backbone interact. energy: -0.217 local terms energy: -209.594576 where: bonds (distance) C4'-P energy: -33.869 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -59.450 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -668.328333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.328333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.535118 (E_RNA) where: Base-Base interactions energy: -477.984 where: short stacking energy: -205.863 Base-Backbone interact. energy: -0.315 local terms energy: -190.236268 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -58.774 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -661.269389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.269389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.453515 (E_RNA) where: Base-Base interactions energy: -480.942 where: short stacking energy: -200.164 Base-Backbone interact. energy: -0.011 local terms energy: -180.500362 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -58.934 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -628.932021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.932021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.000112 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -191.061 Base-Backbone interact. energy: -0.172 local terms energy: -184.888568 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -634.318631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.318631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.591480 (E_RNA) where: Base-Base interactions energy: -463.179 where: short stacking energy: -188.891 Base-Backbone interact. energy: 2.275 local terms energy: -173.687475 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -60.554 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -623.396690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.396690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.181441 (E_RNA) where: Base-Base interactions energy: -438.486 where: short stacking energy: -186.017 Base-Backbone interact. energy: -0.023 local terms energy: -185.673024 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -576.146196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.558815 (E_RNA) where: Base-Base interactions energy: -409.328 where: short stacking energy: -158.095 Base-Backbone interact. energy: -0.734 local terms energy: -166.497262 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -557.843764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.843764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.614034 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.550 local terms energy: -165.397448 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -708.679660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.679660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.339734 (E_RNA) where: Base-Base interactions energy: -501.324 where: short stacking energy: -202.784 Base-Backbone interact. energy: 0.020 local terms energy: -208.035673 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -678.595823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.595823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.160170 (E_RNA) where: Base-Base interactions energy: -490.062 where: short stacking energy: -196.784 Base-Backbone interact. energy: -1.553 local terms energy: -187.545440 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -677.091796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.091796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.488854 (E_RNA) where: Base-Base interactions energy: -464.416 where: short stacking energy: -201.650 Base-Backbone interact. energy: -0.004 local terms energy: -213.068082 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -41.651 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -62.446 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -682.522195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.522195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.134475 (E_RNA) where: Base-Base interactions energy: -470.793 where: short stacking energy: -201.883 Base-Backbone interact. energy: -0.046 local terms energy: -212.295499 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -66.738 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -661.595054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.595054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.598025 (E_RNA) where: Base-Base interactions energy: -459.255 where: short stacking energy: -189.605 Base-Backbone interact. energy: -0.188 local terms energy: -204.155038 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -59.780 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -642.152164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.152164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.633206 (E_RNA) where: Base-Base interactions energy: -453.717 where: short stacking energy: -181.923 Base-Backbone interact. energy: -0.202 local terms energy: -188.713796 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -39.310 flat angles C4'-P-C4' energy: -39.910 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -645.049003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.049003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.521249 (E_RNA) where: Base-Base interactions energy: -450.698 where: short stacking energy: -186.630 Base-Backbone interact. energy: -1.081 local terms energy: -193.742245 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -62.296 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -586.541035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.541035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.922345 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.202 local terms energy: -177.020449 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -606.242252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.242252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.019951 (E_RNA) where: Base-Base interactions energy: -428.836 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.735 local terms energy: -177.449197 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -541.240606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.240606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.629749 (E_RNA) where: Base-Base interactions energy: -387.708 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.050 local terms energy: -153.871484 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -691.155864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.155864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.871246 (E_RNA) where: Base-Base interactions energy: -487.924 where: short stacking energy: -201.887 Base-Backbone interact. energy: -0.456 local terms energy: -203.491095 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -57.577 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -700.359021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.359021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.604089 (E_RNA) where: Base-Base interactions energy: -489.102 where: short stacking energy: -198.583 Base-Backbone interact. energy: 0.035 local terms energy: -211.537466 where: bonds (distance) C4'-P energy: -38.746 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -63.760 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -679.889593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.889593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.457684 (E_RNA) where: Base-Base interactions energy: -467.545 where: short stacking energy: -204.934 Base-Backbone interact. energy: -2.241 local terms energy: -210.672469 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -66.407 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -667.290753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.290753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.017795 (E_RNA) where: Base-Base interactions energy: -472.446 where: short stacking energy: -203.778 Base-Backbone interact. energy: -0.411 local terms energy: -195.160913 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -36.757 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -61.674 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -667.143146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.143146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.305088 (E_RNA) where: Base-Base interactions energy: -467.518 where: short stacking energy: -202.608 Base-Backbone interact. energy: -0.112 local terms energy: -199.675303 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -614.681950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.681950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.979532 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -170.133 Base-Backbone interact. energy: 1.063 local terms energy: -179.911240 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -630.335329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.335329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.464732 (E_RNA) where: Base-Base interactions energy: -450.595 where: short stacking energy: -195.961 Base-Backbone interact. energy: -0.354 local terms energy: -179.516207 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -57.444 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -583.916853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.916853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476399 (E_RNA) where: Base-Base interactions energy: -409.345 where: short stacking energy: -169.741 Base-Backbone interact. energy: 1.244 local terms energy: -177.375740 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -572.474265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.474265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931177 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.180 local terms energy: -170.277117 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -41.899 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -553.594051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.594051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.872918 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -133.652 Base-Backbone interact. energy: -0.283 local terms energy: -170.491908 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -705.521462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.521462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.092492 (E_RNA) where: Base-Base interactions energy: -482.133 where: short stacking energy: -200.541 Base-Backbone interact. energy: -0.791 local terms energy: -223.168717 where: bonds (distance) C4'-P energy: -39.824 bonds (distance) P-C4' energy: -39.741 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -65.212 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -698.893515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.893515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.273440 (E_RNA) where: Base-Base interactions energy: -490.036 where: short stacking energy: -205.601 Base-Backbone interact. energy: 1.103 local terms energy: -210.340665 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -65.981 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -694.461822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.461822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.669888 (E_RNA) where: Base-Base interactions energy: -485.635 where: short stacking energy: -201.874 Base-Backbone interact. energy: -0.029 local terms energy: -209.006185 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -678.025085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.025085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.369525 (E_RNA) where: Base-Base interactions energy: -481.816 where: short stacking energy: -196.425 Base-Backbone interact. energy: -0.094 local terms energy: -196.460284 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -37.438 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -58.286 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -662.371232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.371232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.905344 (E_RNA) where: Base-Base interactions energy: -461.444 where: short stacking energy: -200.482 Base-Backbone interact. energy: -0.026 local terms energy: -201.435218 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -44.386 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -65.979 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -634.369250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.369250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.192701 (E_RNA) where: Base-Base interactions energy: -453.620 where: short stacking energy: -177.653 Base-Backbone interact. energy: -0.280 local terms energy: -182.292410 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -600.281554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.281554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735802 (E_RNA) where: Base-Base interactions energy: -423.400 where: short stacking energy: -179.914 Base-Backbone interact. energy: -0.170 local terms energy: -177.165628 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -583.755406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131408 (E_RNA) where: Base-Base interactions energy: -410.091 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.040 local terms energy: -174.000127 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -52.821 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -568.946928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136616 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -162.462 Base-Backbone interact. energy: 0.127 local terms energy: -165.814568 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -574.670365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.670365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.145171 (E_RNA) where: Base-Base interactions energy: -396.621 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.068 local terms energy: -178.455965 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -709.331981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.331981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.635795 (E_RNA) where: Base-Base interactions energy: -495.067 where: short stacking energy: -204.974 Base-Backbone interact. energy: -2.590 local terms energy: -211.979281 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -64.128 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -686.528219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.528219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.731618 (E_RNA) where: Base-Base interactions energy: -473.647 where: short stacking energy: -199.582 Base-Backbone interact. energy: -0.005 local terms energy: -213.079440 where: bonds (distance) C4'-P energy: -40.278 bonds (distance) P-C4' energy: -35.128 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -671.496439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.496439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.545350 (E_RNA) where: Base-Base interactions energy: -473.722 where: short stacking energy: -186.798 Base-Backbone interact. energy: -0.143 local terms energy: -198.680397 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -681.467651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.467651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.549194 (E_RNA) where: Base-Base interactions energy: -479.866 where: short stacking energy: -203.423 Base-Backbone interact. energy: -0.164 local terms energy: -201.519804 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -645.067413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.067413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.456851 (E_RNA) where: Base-Base interactions energy: -463.766 where: short stacking energy: -187.861 Base-Backbone interact. energy: -0.296 local terms energy: -181.394639 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -57.211 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -638.044111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.044111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.404486 (E_RNA) where: Base-Base interactions energy: -469.282 where: short stacking energy: -186.366 Base-Backbone interact. energy: -0.051 local terms energy: -169.071344 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -63.087 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -621.927692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.927692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.443307 (E_RNA) where: Base-Base interactions energy: -429.892 where: short stacking energy: -172.662 Base-Backbone interact. energy: -0.659 local terms energy: -191.892543 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -39.775 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -600.429744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.429744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.944931 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.186 local terms energy: -161.675290 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -581.762602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669787 (E_RNA) where: Base-Base interactions energy: -426.039 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.274 local terms energy: -156.357059 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -573.199005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.206382 (E_RNA) where: Base-Base interactions energy: -407.824 where: short stacking energy: -161.242 Base-Backbone interact. energy: -0.245 local terms energy: -166.137312 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -705.496520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.496520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.412146 (E_RNA) where: Base-Base interactions energy: -490.008 where: short stacking energy: -198.596 Base-Backbone interact. energy: -0.245 local terms energy: -216.159571 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -62.765 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -693.888053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.888053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.194768 (E_RNA) where: Base-Base interactions energy: -500.131 where: short stacking energy: -204.151 Base-Backbone interact. energy: -0.065 local terms energy: -193.998634 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -679.674962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.674962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.732257 (E_RNA) where: Base-Base interactions energy: -470.802 where: short stacking energy: -197.410 Base-Backbone interact. energy: -0.014 local terms energy: -208.916873 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -62.073 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -666.015807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.015807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.891678 (E_RNA) where: Base-Base interactions energy: -460.411 where: short stacking energy: -192.181 Base-Backbone interact. energy: -0.001 local terms energy: -206.479615 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -37.834 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -63.764 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -650.051925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.051925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.518351 (E_RNA) where: Base-Base interactions energy: -476.046 where: short stacking energy: -201.594 Base-Backbone interact. energy: -0.114 local terms energy: -174.359140 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -60.406 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -645.536736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.536736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.080499 (E_RNA) where: Base-Base interactions energy: -439.964 where: short stacking energy: -184.787 Base-Backbone interact. energy: -0.159 local terms energy: -205.957463 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -628.230342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.230342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.564247 (E_RNA) where: Base-Base interactions energy: -446.236 where: short stacking energy: -188.244 Base-Backbone interact. energy: -0.073 local terms energy: -182.255078 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -58.726 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -600.461430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.461430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939077 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -177.871 Base-Backbone interact. energy: -0.229 local terms energy: -165.923387 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -582.956161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.956161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.277760 (E_RNA) where: Base-Base interactions energy: -418.570 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.104 local terms energy: -165.603345 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -55.403 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -575.533532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.677330 (E_RNA) where: Base-Base interactions energy: -390.016 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.110 local terms energy: -185.551538 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -697.031343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.031343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.552997 (E_RNA) where: Base-Base interactions energy: -484.058 where: short stacking energy: -211.284 Base-Backbone interact. energy: -1.690 local terms energy: -211.804464 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -66.412 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -696.634512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.634512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.113511 (E_RNA) where: Base-Base interactions energy: -488.543 where: short stacking energy: -210.645 Base-Backbone interact. energy: -0.181 local terms energy: -208.389384 where: bonds (distance) C4'-P energy: -35.916 bonds (distance) P-C4' energy: -39.825 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -66.877 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -672.347361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.347361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.543546 (E_RNA) where: Base-Base interactions energy: -475.533 where: short stacking energy: -203.800 Base-Backbone interact. energy: -0.239 local terms energy: -196.771870 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -60.968 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -677.937755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.937755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.279259 (E_RNA) where: Base-Base interactions energy: -469.251 where: short stacking energy: -192.713 Base-Backbone interact. energy: 2.390 local terms energy: -211.417890 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -35.479 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -651.138212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.138212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.550622 (E_RNA) where: Base-Base interactions energy: -450.986 where: short stacking energy: -190.496 Base-Backbone interact. energy: -0.142 local terms energy: -200.422679 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -642.035896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.035896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.112955 (E_RNA) where: Base-Base interactions energy: -450.607 where: short stacking energy: -184.868 Base-Backbone interact. energy: -0.227 local terms energy: -191.279329 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -615.362962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.362962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.864661 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -184.087 Base-Backbone interact. energy: -0.130 local terms energy: -170.906463 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -600.885132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.885132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.387608 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.196 local terms energy: -171.503889 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -596.112827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.112827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.603358 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.077 local terms energy: -176.571812 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -576.394218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.394218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.859205 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.650 local terms energy: -169.315403 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -708.402170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.402170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.466728 (E_RNA) where: Base-Base interactions energy: -496.695 where: short stacking energy: -212.582 Base-Backbone interact. energy: -0.426 local terms energy: -211.346216 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -682.612356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.612356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.843657 (E_RNA) where: Base-Base interactions energy: -479.259 where: short stacking energy: -195.401 Base-Backbone interact. energy: -0.178 local terms energy: -203.407399 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -45.456 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -61.026 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -683.222944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.222944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.585809 (E_RNA) where: Base-Base interactions energy: -477.460 where: short stacking energy: -202.287 Base-Backbone interact. energy: -0.294 local terms energy: -205.831740 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -679.605890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.605890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.155263 (E_RNA) where: Base-Base interactions energy: -478.372 where: short stacking energy: -197.148 Base-Backbone interact. energy: -0.625 local terms energy: -201.158752 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -37.460 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -59.070 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -668.305854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.305854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.769288 (E_RNA) where: Base-Base interactions energy: -459.861 where: short stacking energy: -189.283 Base-Backbone interact. energy: -0.663 local terms energy: -208.245080 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -643.285112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.285112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.671340 (E_RNA) where: Base-Base interactions energy: -456.728 where: short stacking energy: -188.656 Base-Backbone interact. energy: 0.789 local terms energy: -187.731628 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -54.881 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -624.157430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.157430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.616563 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.272 local terms energy: -178.042898 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -610.976447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.347869 (E_RNA) where: Base-Base interactions energy: -436.230 where: short stacking energy: -175.220 Base-Backbone interact. energy: -0.636 local terms energy: -174.481652 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -52.642 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -566.902736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.263073 (E_RNA) where: Base-Base interactions energy: -394.669 where: short stacking energy: -157.000 Base-Backbone interact. energy: 2.572 local terms energy: -175.166154 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -597.913870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.913870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.291774 (E_RNA) where: Base-Base interactions energy: -433.332 where: short stacking energy: -170.101 Base-Backbone interact. energy: 1.386 local terms energy: -166.346101 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -701.715500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.715500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.789687 (E_RNA) where: Base-Base interactions energy: -475.630 where: short stacking energy: -203.729 Base-Backbone interact. energy: -0.234 local terms energy: -225.925080 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -700.078497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.078497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.600334 (E_RNA) where: Base-Base interactions energy: -481.633 where: short stacking energy: -207.426 Base-Backbone interact. energy: 0.091 local terms energy: -219.058164 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -679.964207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.964207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.326296 (E_RNA) where: Base-Base interactions energy: -479.742 where: short stacking energy: -204.578 Base-Backbone interact. energy: -1.187 local terms energy: -199.397797 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -37.313 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -678.275601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.461639 (E_RNA) where: Base-Base interactions energy: -478.767 where: short stacking energy: -202.585 Base-Backbone interact. energy: -0.116 local terms energy: -199.577841 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -60.037 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -627.584789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.584789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.080770 (E_RNA) where: Base-Base interactions energy: -454.805 where: short stacking energy: -186.620 Base-Backbone interact. energy: 0.302 local terms energy: -173.577859 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -643.252173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.252173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.559029 (E_RNA) where: Base-Base interactions energy: -439.047 where: short stacking energy: -183.572 Base-Backbone interact. energy: -1.047 local terms energy: -203.465211 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -632.728949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.728949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.231441 (E_RNA) where: Base-Base interactions energy: -447.696 where: short stacking energy: -183.240 Base-Backbone interact. energy: -0.026 local terms energy: -185.509623 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -59.423 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -613.510440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.510440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.569699 (E_RNA) where: Base-Base interactions energy: -436.748 where: short stacking energy: -159.261 Base-Backbone interact. energy: 0.311 local terms energy: -177.133121 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -585.403958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.403958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.139948 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.241 local terms energy: -170.326767 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -544.191088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677987 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.407 local terms energy: -150.736505 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -694.721767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.721767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.855917 (E_RNA) where: Base-Base interactions energy: -493.914 where: short stacking energy: -200.967 Base-Backbone interact. energy: -0.057 local terms energy: -200.885182 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -35.169 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -62.675 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -696.111353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.111353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.433114 (E_RNA) where: Base-Base interactions energy: -491.098 where: short stacking energy: -204.951 Base-Backbone interact. energy: -0.333 local terms energy: -205.002596 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -694.853884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.853884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.933048 (E_RNA) where: Base-Base interactions energy: -503.087 where: short stacking energy: -213.491 Base-Backbone interact. energy: 1.526 local terms energy: -193.372557 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -65.951 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -686.169294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.169294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.379436 (E_RNA) where: Base-Base interactions energy: -482.240 where: short stacking energy: -190.247 Base-Backbone interact. energy: 0.349 local terms energy: -205.488606 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -63.252 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -655.546985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.546985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.626852 (E_RNA) where: Base-Base interactions energy: -469.610 where: short stacking energy: -192.264 Base-Backbone interact. energy: 0.164 local terms energy: -186.180569 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -54.834 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -653.683106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.683106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.988705 (E_RNA) where: Base-Base interactions energy: -453.732 where: short stacking energy: -193.662 Base-Backbone interact. energy: -0.343 local terms energy: -199.912842 where: bonds (distance) C4'-P energy: -33.296 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -625.361668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.361668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.932850 (E_RNA) where: Base-Base interactions energy: -437.124 where: short stacking energy: -190.549 Base-Backbone interact. energy: -0.009 local terms energy: -188.799904 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -608.293304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.293304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.728105 (E_RNA) where: Base-Base interactions energy: -436.516 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.233 local terms energy: -171.979906 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -595.914028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.914028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.903080 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.558 local terms energy: -174.227398 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -539.164273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.164273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.399651 (E_RNA) where: Base-Base interactions energy: -392.865 where: short stacking energy: -160.769 Base-Backbone interact. energy: -0.211 local terms energy: -147.323978 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -706.050339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.050339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.600857 (E_RNA) where: Base-Base interactions energy: -486.920 where: short stacking energy: -211.579 Base-Backbone interact. energy: -0.046 local terms energy: -219.634106 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -64.982 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -694.347494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.347494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.703847 (E_RNA) where: Base-Base interactions energy: -489.672 where: short stacking energy: -209.950 Base-Backbone interact. energy: 0.541 local terms energy: -205.573098 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -61.668 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -679.256169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.256169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.614212 (E_RNA) where: Base-Base interactions energy: -481.936 where: short stacking energy: -194.396 Base-Backbone interact. energy: -0.009 local terms energy: -197.668769 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -59.563 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -674.381163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.381163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.581182 (E_RNA) where: Base-Base interactions energy: -476.750 where: short stacking energy: -190.329 Base-Backbone interact. energy: 0.829 local terms energy: -198.660759 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -42.607 flat angles C4'-P-C4' energy: -41.619 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -64.506 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -649.364025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.364025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.833239 (E_RNA) where: Base-Base interactions energy: -453.573 where: short stacking energy: -183.006 Base-Backbone interact. energy: -0.226 local terms energy: -196.034196 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -644.847542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.847542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.440999 (E_RNA) where: Base-Base interactions energy: -453.250 where: short stacking energy: -181.481 Base-Backbone interact. energy: -0.005 local terms energy: -192.186537 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -56.972 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -637.165202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.165202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.421754 (E_RNA) where: Base-Base interactions energy: -455.028 where: short stacking energy: -194.768 Base-Backbone interact. energy: 0.522 local terms energy: -182.916177 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -586.813231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.813231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.045032 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -165.133 Base-Backbone interact. energy: 1.409 local terms energy: -161.976986 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -610.987644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.987644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.396999 (E_RNA) where: Base-Base interactions energy: -450.161 where: short stacking energy: -186.647 Base-Backbone interact. energy: -0.004 local terms energy: -162.231770 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -57.280 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -542.831983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.212270 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.869 local terms energy: -154.112562 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -38.341 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -710.544393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.544393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.822545 (E_RNA) where: Base-Base interactions energy: -504.663 where: short stacking energy: -209.169 Base-Backbone interact. energy: -0.007 local terms energy: -206.152665 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -65.729 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -693.676976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.676976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.920163 (E_RNA) where: Base-Base interactions energy: -481.508 where: short stacking energy: -207.922 Base-Backbone interact. energy: -0.024 local terms energy: -212.388860 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -686.037840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.037840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.529587 (E_RNA) where: Base-Base interactions energy: -486.226 where: short stacking energy: -197.546 Base-Backbone interact. energy: -0.058 local terms energy: -200.245571 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -65.235 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -666.349042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.349042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.412121 (E_RNA) where: Base-Base interactions energy: -470.230 where: short stacking energy: -190.527 Base-Backbone interact. energy: -0.723 local terms energy: -196.458976 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -30.123 tors. eta vs tors. theta energy: -62.176 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -642.015720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.015720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.201141 (E_RNA) where: Base-Base interactions energy: -447.325 where: short stacking energy: -179.994 Base-Backbone interact. energy: -0.193 local terms energy: -194.683295 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -56.398 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -650.660980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.660980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.302123 (E_RNA) where: Base-Base interactions energy: -455.622 where: short stacking energy: -192.749 Base-Backbone interact. energy: -0.292 local terms energy: -195.387852 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -641.701459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.701459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.946492 (E_RNA) where: Base-Base interactions energy: -453.671 where: short stacking energy: -185.916 Base-Backbone interact. energy: -0.183 local terms energy: -188.092198 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -56.294 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -603.203283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.987786 (E_RNA) where: Base-Base interactions energy: -433.930 where: short stacking energy: -172.106 Base-Backbone interact. energy: -0.327 local terms energy: -169.730523 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -561.555047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294309 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.032 local terms energy: -159.665991 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -38.367 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -544.489768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.489768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.580883 (E_RNA) where: Base-Base interactions energy: -401.279 where: short stacking energy: -161.060 Base-Backbone interact. energy: -1.030 local terms energy: -142.271678 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -40.981 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -712.153949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.153949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.252724 (E_RNA) where: Base-Base interactions energy: -490.990 where: short stacking energy: -198.822 Base-Backbone interact. energy: -0.958 local terms energy: -220.305400 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -697.378861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.378861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.573039 (E_RNA) where: Base-Base interactions energy: -482.865 where: short stacking energy: -205.764 Base-Backbone interact. energy: -0.150 local terms energy: -214.558130 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -68.344 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -675.581909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.581909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.871668 (E_RNA) where: Base-Base interactions energy: -459.837 where: short stacking energy: -196.335 Base-Backbone interact. energy: -0.063 local terms energy: -215.971059 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -36.058 tors. eta vs tors. theta energy: -64.099 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -677.787240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.787240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.882941 (E_RNA) where: Base-Base interactions energy: -462.236 where: short stacking energy: -199.949 Base-Backbone interact. energy: -0.085 local terms energy: -215.562263 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -67.417 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -654.245043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.245043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.359677 (E_RNA) where: Base-Base interactions energy: -464.468 where: short stacking energy: -191.072 Base-Backbone interact. energy: -0.811 local terms energy: -189.081204 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -629.248357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.248357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.931319 (E_RNA) where: Base-Base interactions energy: -450.359 where: short stacking energy: -181.188 Base-Backbone interact. energy: 0.017 local terms energy: -179.588664 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -56.634 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -618.521503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.521503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.447931 (E_RNA) where: Base-Base interactions energy: -431.431 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.123 local terms energy: -187.893511 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -613.523835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.523835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.506740 (E_RNA) where: Base-Base interactions energy: -443.873 where: short stacking energy: -176.172 Base-Backbone interact. energy: -0.090 local terms energy: -170.543571 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -38.608 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -53.323 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -557.552908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.552908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.082871 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -157.303 Base-Backbone interact. energy: 1.399 local terms energy: -162.912841 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -547.321712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.346943 (E_RNA) where: Base-Base interactions energy: -382.324 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.457 local terms energy: -165.565867 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -701.277790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.277790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.029382 (E_RNA) where: Base-Base interactions energy: -494.731 where: short stacking energy: -214.692 Base-Backbone interact. energy: -0.345 local terms energy: -206.953033 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -702.446918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.446918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.539668 (E_RNA) where: Base-Base interactions energy: -485.441 where: short stacking energy: -202.074 Base-Backbone interact. energy: -0.094 local terms energy: -217.005029 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -682.574813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.574813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.762428 (E_RNA) where: Base-Base interactions energy: -480.876 where: short stacking energy: -205.716 Base-Backbone interact. energy: -0.364 local terms energy: -201.522084 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -34.946 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -65.725 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -671.321461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.321461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.515566 (E_RNA) where: Base-Base interactions energy: -474.721 where: short stacking energy: -198.248 Base-Backbone interact. energy: 0.628 local terms energy: -197.423113 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -647.801308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.801308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.451146 (E_RNA) where: Base-Base interactions energy: -461.233 where: short stacking energy: -189.238 Base-Backbone interact. energy: -1.207 local terms energy: -186.010834 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -654.393998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.393998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.973061 (E_RNA) where: Base-Base interactions energy: -459.428 where: short stacking energy: -184.220 Base-Backbone interact. energy: -1.178 local terms energy: -194.366734 where: bonds (distance) C4'-P energy: -35.781 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -625.983605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.983605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.570134 (E_RNA) where: Base-Base interactions energy: -441.946 where: short stacking energy: -172.863 Base-Backbone interact. energy: -0.183 local terms energy: -185.440840 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -56.229 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -618.119872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.119872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.386499 (E_RNA) where: Base-Base interactions energy: -434.346 where: short stacking energy: -170.892 Base-Backbone interact. energy: -1.370 local terms energy: -182.671287 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -562.017564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.017564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286135 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.041 local terms energy: -161.119114 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -535.177754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.177754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.741881 (E_RNA) where: Base-Base interactions energy: -392.451 where: short stacking energy: -154.184 Base-Backbone interact. energy: 1.585 local terms energy: -144.875599 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -706.827746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.827746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.021964 (E_RNA) where: Base-Base interactions energy: -489.559 where: short stacking energy: -203.749 Base-Backbone interact. energy: 0.102 local terms energy: -217.564494 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -66.267 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -685.399908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.399908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.816450 (E_RNA) where: Base-Base interactions energy: -476.183 where: short stacking energy: -200.918 Base-Backbone interact. energy: -0.078 local terms energy: -209.555921 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -687.540187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.540187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.841128 (E_RNA) where: Base-Base interactions energy: -463.866 where: short stacking energy: -196.553 Base-Backbone interact. energy: -0.025 local terms energy: -223.950335 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -36.417 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -657.747065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.747065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.870572 (E_RNA) where: Base-Base interactions energy: -461.003 where: short stacking energy: -192.735 Base-Backbone interact. energy: -0.157 local terms energy: -196.710030 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -57.290 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -656.581762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.581762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.005451 (E_RNA) where: Base-Base interactions energy: -469.639 where: short stacking energy: -188.620 Base-Backbone interact. energy: -0.082 local terms energy: -187.283940 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -634.784342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.784342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.023700 (E_RNA) where: Base-Base interactions energy: -459.286 where: short stacking energy: -189.192 Base-Backbone interact. energy: -0.132 local terms energy: -175.605926 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -616.124630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.124630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.474808 (E_RNA) where: Base-Base interactions energy: -445.482 where: short stacking energy: -184.920 Base-Backbone interact. energy: -0.804 local terms energy: -171.188860 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -53.157 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -630.655313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.655313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.270966 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -185.502 Base-Backbone interact. energy: -0.004 local terms energy: -189.945951 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -60.350 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -558.379648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431154 (E_RNA) where: Base-Base interactions energy: -404.197 where: short stacking energy: -170.808 Base-Backbone interact. energy: -0.195 local terms energy: -155.039113 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -551.655962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.655962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.529823 (E_RNA) where: Base-Base interactions energy: -403.232 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.846 local terms energy: -148.451774 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -705.260633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.260633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.604065 (E_RNA) where: Base-Base interactions energy: -494.166 where: short stacking energy: -212.742 Base-Backbone interact. energy: -0.211 local terms energy: -211.227547 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -60.846 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -697.023084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.023084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.434804 (E_RNA) where: Base-Base interactions energy: -495.023 where: short stacking energy: -208.615 Base-Backbone interact. energy: -0.115 local terms energy: -202.295865 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -67.621 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -673.472134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.472134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.601089 (E_RNA) where: Base-Base interactions energy: -468.554 where: short stacking energy: -204.337 Base-Backbone interact. energy: -0.185 local terms energy: -204.861324 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -668.370093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.370093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.506436 (E_RNA) where: Base-Base interactions energy: -477.936 where: short stacking energy: -180.969 Base-Backbone interact. energy: -0.093 local terms energy: -190.477466 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -56.965 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -656.022375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.022375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.631207 (E_RNA) where: Base-Base interactions energy: -460.110 where: short stacking energy: -192.169 Base-Backbone interact. energy: -0.034 local terms energy: -197.487534 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -30.274 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -644.083895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.083895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.494125 (E_RNA) where: Base-Base interactions energy: -455.336 where: short stacking energy: -185.787 Base-Backbone interact. energy: -0.229 local terms energy: -188.928724 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -58.327 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -636.486178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.486178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.923687 (E_RNA) where: Base-Base interactions energy: -452.105 where: short stacking energy: -187.784 Base-Backbone interact. energy: -0.731 local terms energy: -184.088373 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -627.680088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.680088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.396059 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -193.348 Base-Backbone interact. energy: -0.203 local terms energy: -186.225478 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -555.751908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.751908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.551231 (E_RNA) where: Base-Base interactions energy: -399.775 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.020 local terms energy: -156.756348 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -39.338 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -560.068205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.068205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.503047 (E_RNA) where: Base-Base interactions energy: -402.799 where: short stacking energy: -147.041 Base-Backbone interact. energy: -0.134 local terms energy: -157.569872 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -704.138735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.138735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.447838 (E_RNA) where: Base-Base interactions energy: -499.107 where: short stacking energy: -209.208 Base-Backbone interact. energy: -0.121 local terms energy: -205.220150 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -68.569 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -702.219970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.219970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.555212 (E_RNA) where: Base-Base interactions energy: -494.078 where: short stacking energy: -204.248 Base-Backbone interact. energy: 0.010 local terms energy: -208.486774 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -60.522 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -676.907998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.907998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.682602 (E_RNA) where: Base-Base interactions energy: -466.267 where: short stacking energy: -188.392 Base-Backbone interact. energy: -0.240 local terms energy: -211.176459 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: -59.464 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -661.990231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.990231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.164441 (E_RNA) where: Base-Base interactions energy: -470.616 where: short stacking energy: -200.901 Base-Backbone interact. energy: -0.100 local terms energy: -192.448194 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -658.281607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.281607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.210065 (E_RNA) where: Base-Base interactions energy: -453.713 where: short stacking energy: -187.285 Base-Backbone interact. energy: -0.311 local terms energy: -205.185665 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -63.493 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -659.024835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.024835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.340467 (E_RNA) where: Base-Base interactions energy: -460.862 where: short stacking energy: -195.302 Base-Backbone interact. energy: 0.974 local terms energy: -199.452269 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -61.460 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -632.283040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.283040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.954449 (E_RNA) where: Base-Base interactions energy: -452.109 where: short stacking energy: -186.468 Base-Backbone interact. energy: -0.025 local terms energy: -180.820812 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -57.562 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -632.306861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.306861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.802641 (E_RNA) where: Base-Base interactions energy: -461.204 where: short stacking energy: -189.870 Base-Backbone interact. energy: -0.377 local terms energy: -171.221577 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -57.783 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -588.448764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.752654 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -166.979 Base-Backbone interact. energy: 0.048 local terms energy: -178.124819 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -40.215 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -541.696878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.696878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.185578 (E_RNA) where: Base-Base interactions energy: -390.182 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.861 local terms energy: -151.142115 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -725.050604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.050604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.178012 (E_RNA) where: Base-Base interactions energy: -501.414 where: short stacking energy: -208.057 Base-Backbone interact. energy: -0.055 local terms energy: -223.708960 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -67.125 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -686.705774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.705774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.448913 (E_RNA) where: Base-Base interactions energy: -475.718 where: short stacking energy: -205.116 Base-Backbone interact. energy: -0.220 local terms energy: -211.511097 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -66.403 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -694.648586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.648586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.771957 (E_RNA) where: Base-Base interactions energy: -479.972 where: short stacking energy: -197.649 Base-Backbone interact. energy: -0.345 local terms energy: -214.455082 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -665.752054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.752054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.899683 (E_RNA) where: Base-Base interactions energy: -460.373 where: short stacking energy: -203.277 Base-Backbone interact. energy: -0.658 local terms energy: -204.868968 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -662.567491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.567491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.042910 (E_RNA) where: Base-Base interactions energy: -467.682 where: short stacking energy: -185.778 Base-Backbone interact. energy: -0.297 local terms energy: -195.063718 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -40.622 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -54.974 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -645.261925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.261925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.016235 (E_RNA) where: Base-Base interactions energy: -460.215 where: short stacking energy: -184.526 Base-Backbone interact. energy: -0.542 local terms energy: -185.259176 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -29.481 tors. eta vs tors. theta energy: -55.568 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -633.288365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.288365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.545417 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -187.873 Base-Backbone interact. energy: -0.211 local terms energy: -190.958096 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -608.559686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.263824 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.388 local terms energy: -174.857883 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -581.507996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.507996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.029247 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.365 local terms energy: -178.484037 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -54.059 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -555.859902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.859902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298954 (E_RNA) where: Base-Base interactions energy: -392.568 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.309 local terms energy: -163.422788 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -710.640004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.640004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.271121 (E_RNA) where: Base-Base interactions energy: -501.003 where: short stacking energy: -207.545 Base-Backbone interact. energy: -0.093 local terms energy: -210.175100 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -692.111329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.111329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.610404 (E_RNA) where: Base-Base interactions energy: -485.137 where: short stacking energy: -197.920 Base-Backbone interact. energy: 2.936 local terms energy: -210.409791 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -64.318 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -691.070353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.070353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.470246 (E_RNA) where: Base-Base interactions energy: -486.366 where: short stacking energy: -190.499 Base-Backbone interact. energy: -0.099 local terms energy: -205.004432 where: bonds (distance) C4'-P energy: -33.373 bonds (distance) P-C4' energy: -34.296 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -677.239524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.239524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.435083 (E_RNA) where: Base-Base interactions energy: -472.201 where: short stacking energy: -200.791 Base-Backbone interact. energy: -0.574 local terms energy: -204.660726 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -36.207 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -656.067302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.067302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.194305 (E_RNA) where: Base-Base interactions energy: -456.318 where: short stacking energy: -190.911 Base-Backbone interact. energy: -0.456 local terms energy: -199.419758 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -60.524 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -641.498378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.498378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.308569 (E_RNA) where: Base-Base interactions energy: -454.390 where: short stacking energy: -189.388 Base-Backbone interact. energy: -0.184 local terms energy: -187.734367 where: bonds (distance) C4'-P energy: -32.016 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -38.016 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -640.441383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.441383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.913278 (E_RNA) where: Base-Base interactions energy: -457.166 where: short stacking energy: -182.509 Base-Backbone interact. energy: -0.037 local terms energy: -183.710513 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -631.613206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.613206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.359534 (E_RNA) where: Base-Base interactions energy: -457.223 where: short stacking energy: -181.563 Base-Backbone interact. energy: -0.411 local terms energy: -174.725806 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -37.342 flat angles C4'-P-C4' energy: -35.777 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -589.433435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.433435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812358 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.284 local terms energy: -184.671140 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -572.689891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.689891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.494331 (E_RNA) where: Base-Base interactions energy: -403.565 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.032 local terms energy: -169.896655 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -705.078255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.078255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.131618 (E_RNA) where: Base-Base interactions energy: -478.451 where: short stacking energy: -208.391 Base-Backbone interact. energy: -0.328 local terms energy: -226.352730 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -690.269928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.269928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.846870 (E_RNA) where: Base-Base interactions energy: -487.340 where: short stacking energy: -200.033 Base-Backbone interact. energy: -0.107 local terms energy: -203.399557 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -61.647 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -692.420166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.420166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.109956 (E_RNA) where: Base-Base interactions energy: -480.008 where: short stacking energy: -205.392 Base-Backbone interact. energy: -0.011 local terms energy: -213.090960 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -63.013 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -654.576338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.576338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.897878 (E_RNA) where: Base-Base interactions energy: -462.680 where: short stacking energy: -194.196 Base-Backbone interact. energy: -0.098 local terms energy: -192.119051 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -36.012 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -29.994 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -653.759099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.759099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.855830 (E_RNA) where: Base-Base interactions energy: -460.585 where: short stacking energy: -196.751 Base-Backbone interact. energy: -0.095 local terms energy: -193.175894 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -646.619527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.619527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.505250 (E_RNA) where: Base-Base interactions energy: -452.542 where: short stacking energy: -191.575 Base-Backbone interact. energy: -0.649 local terms energy: -194.314432 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -61.523 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -616.378759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.378759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.774587 (E_RNA) where: Base-Base interactions energy: -442.792 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.175 local terms energy: -173.808079 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -583.601130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.601130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.037741 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.650 local terms energy: -165.462033 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -544.973978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.973978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.738856 (E_RNA) where: Base-Base interactions energy: -386.695 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.621 local terms energy: -158.423670 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -38.675 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -589.157984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.157984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.871527 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.270 local terms energy: -174.169493 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -55.473 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -713.510302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.510302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.718751 (E_RNA) where: Base-Base interactions energy: -503.886 where: short stacking energy: -216.056 Base-Backbone interact. energy: 1.177 local terms energy: -211.010246 where: bonds (distance) C4'-P energy: -36.073 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -704.727457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.727457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.163973 (E_RNA) where: Base-Base interactions energy: -487.894 where: short stacking energy: -214.721 Base-Backbone interact. energy: -0.012 local terms energy: -217.258079 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -68.148 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -687.979184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.979184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.139560 (E_RNA) where: Base-Base interactions energy: -478.401 where: short stacking energy: -209.840 Base-Backbone interact. energy: -0.010 local terms energy: -209.728995 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -68.679 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -662.645605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.645605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.044955 (E_RNA) where: Base-Base interactions energy: -465.260 where: short stacking energy: -195.251 Base-Backbone interact. energy: -0.069 local terms energy: -197.716401 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -62.685 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -672.515178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.515178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.616391 (E_RNA) where: Base-Base interactions energy: -478.389 where: short stacking energy: -194.472 Base-Backbone interact. energy: -1.232 local terms energy: -193.994761 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -646.481501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.481501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.589551 (E_RNA) where: Base-Base interactions energy: -458.061 where: short stacking energy: -195.195 Base-Backbone interact. energy: -0.022 local terms energy: -188.506978 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -36.178 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -619.618454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.618454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.833996 (E_RNA) where: Base-Base interactions energy: -444.869 where: short stacking energy: -185.159 Base-Backbone interact. energy: -0.169 local terms energy: -174.795894 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -60.610 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -568.900636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.900636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.927000 (E_RNA) where: Base-Base interactions energy: -406.574 where: short stacking energy: -164.494 Base-Backbone interact. energy: -2.281 local terms energy: -160.072301 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -43.695 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -582.324797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.324797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.849308 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -167.573 Base-Backbone interact. energy: -2.024 local terms energy: -166.853011 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -575.135544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.135544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.911111 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -150.912 Base-Backbone interact. energy: -0.213 local terms energy: -164.373728 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -715.272850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.272850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.490041 (E_RNA) where: Base-Base interactions energy: -495.980 where: short stacking energy: -206.239 Base-Backbone interact. energy: -0.748 local terms energy: -218.762104 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -715.402716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.402716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.706658 (E_RNA) where: Base-Base interactions energy: -500.369 where: short stacking energy: -194.929 Base-Backbone interact. energy: -0.658 local terms energy: -214.679109 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -691.629668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.629668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.196852 (E_RNA) where: Base-Base interactions energy: -484.338 where: short stacking energy: -206.594 Base-Backbone interact. energy: -0.036 local terms energy: -207.822743 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -663.586206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.586206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.870762 (E_RNA) where: Base-Base interactions energy: -469.392 where: short stacking energy: -194.601 Base-Backbone interact. energy: -0.492 local terms energy: -193.986867 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -60.149 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -647.441189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.441189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.268077 (E_RNA) where: Base-Base interactions energy: -462.637 where: short stacking energy: -200.945 Base-Backbone interact. energy: -0.043 local terms energy: -185.587310 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -62.882 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -647.995102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.995102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.407929 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -172.170 Base-Backbone interact. energy: -0.143 local terms energy: -203.034807 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -37.930 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -56.233 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -621.311114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.311114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.168927 (E_RNA) where: Base-Base interactions energy: -436.786 where: short stacking energy: -178.577 Base-Backbone interact. energy: -0.016 local terms energy: -185.367210 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -59.719 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -568.982071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.982071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555846 (E_RNA) where: Base-Base interactions energy: -399.499 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.165 local terms energy: -169.891598 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -548.543909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.543909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.299675 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -151.081 Base-Backbone interact. energy: -1.368 local terms energy: -160.086305 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -566.999216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.999216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.413512 (E_RNA) where: Base-Base interactions energy: -403.620 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.671 local terms energy: -163.123338 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -714.877563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.877563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.386758 (E_RNA) where: Base-Base interactions energy: -502.020 where: short stacking energy: -216.107 Base-Backbone interact. energy: -0.006 local terms energy: -213.361516 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -60.988 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -703.595414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.595414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.973925 (E_RNA) where: Base-Base interactions energy: -487.485 where: short stacking energy: -210.172 Base-Backbone interact. energy: -0.079 local terms energy: -216.409647 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -45.862 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -689.177050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.177050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.764010 (E_RNA) where: Base-Base interactions energy: -479.873 where: short stacking energy: -207.080 Base-Backbone interact. energy: 0.996 local terms energy: -210.886354 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -677.773012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.773012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.204885 (E_RNA) where: Base-Base interactions energy: -467.020 where: short stacking energy: -199.729 Base-Backbone interact. energy: 1.522 local terms energy: -212.706313 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -660.786295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.786295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.516164 (E_RNA) where: Base-Base interactions energy: -465.943 where: short stacking energy: -195.641 Base-Backbone interact. energy: -0.919 local terms energy: -194.654186 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -644.143513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.143513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.508435 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -174.296 Base-Backbone interact. energy: -0.743 local terms energy: -199.762744 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -60.607 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -621.972322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.972322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.186958 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -179.668 Base-Backbone interact. energy: -0.193 local terms energy: -185.642739 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -534.005953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.005953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.494531 (E_RNA) where: Base-Base interactions energy: -385.908 where: short stacking energy: -149.185 Base-Backbone interact. energy: 0.141 local terms energy: -148.727401 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -574.323631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111038 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -166.391 Base-Backbone interact. energy: 0.336 local terms energy: -162.302739 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -548.458186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.458186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571907 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -150.012 Base-Backbone interact. energy: -0.399 local terms energy: -160.536565 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -714.734090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.734090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.926943 (E_RNA) where: Base-Base interactions energy: -499.273 where: short stacking energy: -205.272 Base-Backbone interact. energy: -0.269 local terms energy: -215.385399 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -47.205 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -698.804117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.804117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.373324 (E_RNA) where: Base-Base interactions energy: -494.649 where: short stacking energy: -206.976 Base-Backbone interact. energy: -0.565 local terms energy: -204.160002 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -64.856 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -686.780893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.780893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.609173 (E_RNA) where: Base-Base interactions energy: -473.066 where: short stacking energy: -197.457 Base-Backbone interact. energy: -0.017 local terms energy: -214.526036 where: bonds (distance) C4'-P energy: -39.353 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -65.799 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -683.326319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.326319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.572940 (E_RNA) where: Base-Base interactions energy: -481.005 where: short stacking energy: -191.062 Base-Backbone interact. energy: -0.507 local terms energy: -202.060777 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -47.522 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -57.953 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -642.880823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.880823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.388399 (E_RNA) where: Base-Base interactions energy: -456.086 where: short stacking energy: -178.326 Base-Backbone interact. energy: -0.932 local terms energy: -186.369665 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -649.166817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.166817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.540709 (E_RNA) where: Base-Base interactions energy: -453.210 where: short stacking energy: -188.247 Base-Backbone interact. energy: -0.411 local terms energy: -195.919980 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -30.664 tors. eta vs tors. theta energy: -54.464 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -623.112988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.112988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.623245 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -176.624 Base-Backbone interact. energy: -0.184 local terms energy: -196.970233 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -40.362 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -56.771 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -583.777051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.777051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.928979 (E_RNA) where: Base-Base interactions energy: -406.334 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.171 local terms energy: -177.423850 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -557.529352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.529352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419622 (E_RNA) where: Base-Base interactions energy: -410.386 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.318 local terms energy: -147.715071 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -527.598264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.598264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.378477 (E_RNA) where: Base-Base interactions energy: -394.469 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.258 local terms energy: -133.652016 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -702.702500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.702500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.949635 (E_RNA) where: Base-Base interactions energy: -496.639 where: short stacking energy: -214.320 Base-Backbone interact. energy: -0.240 local terms energy: -206.070859 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -68.815 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -700.742112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.742112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.193848 (E_RNA) where: Base-Base interactions energy: -491.002 where: short stacking energy: -214.913 Base-Backbone interact. energy: -0.217 local terms energy: -209.974181 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -685.812391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.812391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.954353 (E_RNA) where: Base-Base interactions energy: -489.744 where: short stacking energy: -200.495 Base-Backbone interact. energy: 0.904 local terms energy: -197.114284 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -62.914 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -676.049672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.049672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.689662 (E_RNA) where: Base-Base interactions energy: -482.960 where: short stacking energy: -194.821 Base-Backbone interact. energy: -0.061 local terms energy: -193.668945 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -660.169683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.169683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.299296 (E_RNA) where: Base-Base interactions energy: -457.117 where: short stacking energy: -191.985 Base-Backbone interact. energy: -0.111 local terms energy: -203.071503 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -44.412 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -637.682594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.682594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.667486 (E_RNA) where: Base-Base interactions energy: -456.510 where: short stacking energy: -181.065 Base-Backbone interact. energy: -0.768 local terms energy: -181.389031 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -616.018544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.018544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.216196 (E_RNA) where: Base-Base interactions energy: -439.637 where: short stacking energy: -182.441 Base-Backbone interact. energy: -0.237 local terms energy: -176.342459 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -53.956 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -587.326966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.430931 (E_RNA) where: Base-Base interactions energy: -418.537 where: short stacking energy: -167.174 Base-Backbone interact. energy: -1.170 local terms energy: -168.723772 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -37.215 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -583.221786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.571146 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.470 local terms energy: -154.392098 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -561.691655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.691655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.980841 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -154.214 Base-Backbone interact. energy: 0.184 local terms energy: -176.712838 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -702.354759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.354759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.435817 (E_RNA) where: Base-Base interactions energy: -484.491 where: short stacking energy: -215.204 Base-Backbone interact. energy: -0.008 local terms energy: -217.936861 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -66.218 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -684.774397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.774397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.222064 (E_RNA) where: Base-Base interactions energy: -476.514 where: short stacking energy: -205.224 Base-Backbone interact. energy: -0.134 local terms energy: -208.573926 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -46.601 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -680.271116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.271116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.515095 (E_RNA) where: Base-Base interactions energy: -472.465 where: short stacking energy: -198.580 Base-Backbone interact. energy: 0.185 local terms energy: -208.234857 where: bonds (distance) C4'-P energy: -39.919 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -63.455 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -686.826699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.826699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.203372 (E_RNA) where: Base-Base interactions energy: -492.384 where: short stacking energy: -199.512 Base-Backbone interact. energy: -0.124 local terms energy: -194.695746 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -36.270 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -666.397986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.397986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.976289 (E_RNA) where: Base-Base interactions energy: -461.204 where: short stacking energy: -197.651 Base-Backbone interact. energy: -0.154 local terms energy: -205.618335 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -626.782062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.782062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.700218 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -187.842 Base-Backbone interact. energy: 0.435 local terms energy: -180.924608 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -56.029 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -617.170947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.170947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.636732 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.161 local terms energy: -192.454393 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -36.575 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -619.291998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.291998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.911451 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -174.485 Base-Backbone interact. energy: -0.152 local terms energy: -186.913507 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -56.982 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -577.033019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.033019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.907467 (E_RNA) where: Base-Base interactions energy: -406.945 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.446 local terms energy: -170.516081 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -559.529954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.529954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.091041 (E_RNA) where: Base-Base interactions energy: -401.046 where: short stacking energy: -154.923 Base-Backbone interact. energy: -1.735 local terms energy: -157.310511 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -718.242461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.577421 (E_RNA) where: Base-Base interactions energy: -505.073 where: short stacking energy: -216.706 Base-Backbone interact. energy: -0.620 local terms energy: -212.884770 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -39.557 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -66.163 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -688.078601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.078601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.024305 (E_RNA) where: Base-Base interactions energy: -483.935 where: short stacking energy: -190.916 Base-Backbone interact. energy: 2.723 local terms energy: -207.811883 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -679.993737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.993737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.434340 (E_RNA) where: Base-Base interactions energy: -484.197 where: short stacking energy: -195.122 Base-Backbone interact. energy: -0.170 local terms energy: -196.067551 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -36.394 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -664.355164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.355164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.566429 (E_RNA) where: Base-Base interactions energy: -469.915 where: short stacking energy: -186.875 Base-Backbone interact. energy: -0.381 local terms energy: -194.271268 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -673.663455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.663455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.253688 (E_RNA) where: Base-Base interactions energy: -470.153 where: short stacking energy: -185.161 Base-Backbone interact. energy: -0.420 local terms energy: -203.680180 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -601.365396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.365396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.645913 (E_RNA) where: Base-Base interactions energy: -425.347 where: short stacking energy: -174.633 Base-Backbone interact. energy: -1.314 local terms energy: -174.984557 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -637.249026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.249026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.213365 (E_RNA) where: Base-Base interactions energy: -453.458 where: short stacking energy: -184.811 Base-Backbone interact. energy: -0.482 local terms energy: -184.272984 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -606.169640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.169640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.168275 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.425 local terms energy: -179.215014 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -54.819 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -561.297145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.297145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.580218 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.716 local terms energy: -156.264475 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -571.712237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.712237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.899939 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.208 local terms energy: -164.960060 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -712.511385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.511385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.178253 (E_RNA) where: Base-Base interactions energy: -482.067 where: short stacking energy: -208.274 Base-Backbone interact. energy: -0.109 local terms energy: -231.002967 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -65.986 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -693.000247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.000247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.040675 (E_RNA) where: Base-Base interactions energy: -481.023 where: short stacking energy: -209.766 Base-Backbone interact. energy: -0.008 local terms energy: -213.009441 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -670.240799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.240799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.202943 (E_RNA) where: Base-Base interactions energy: -460.183 where: short stacking energy: -186.942 Base-Backbone interact. energy: -0.303 local terms energy: -210.716575 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -45.310 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -56.211 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -662.783011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.783011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.371464 (E_RNA) where: Base-Base interactions energy: -463.802 where: short stacking energy: -183.981 Base-Backbone interact. energy: -0.256 local terms energy: -199.313442 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -60.714 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -649.754000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.754000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.060428 (E_RNA) where: Base-Base interactions energy: -455.827 where: short stacking energy: -179.284 Base-Backbone interact. energy: 0.133 local terms energy: -194.366468 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -651.707408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.707408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.209018 (E_RNA) where: Base-Base interactions energy: -459.167 where: short stacking energy: -177.069 Base-Backbone interact. energy: -0.845 local terms energy: -193.197890 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -623.425323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.425323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.178125 (E_RNA) where: Base-Base interactions energy: -444.527 where: short stacking energy: -182.962 Base-Backbone interact. energy: -0.109 local terms energy: -179.542201 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -586.847608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.847608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.247774 (E_RNA) where: Base-Base interactions energy: -411.364 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.260 local terms energy: -175.623122 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -550.199520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.199520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.256903 (E_RNA) where: Base-Base interactions energy: -391.749 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.242 local terms energy: -158.265526 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -548.700792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.700792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.316272 (E_RNA) where: Base-Base interactions energy: -383.474 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.314 local terms energy: -165.528717 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -712.665980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.665980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.895700 (E_RNA) where: Base-Base interactions energy: -504.809 where: short stacking energy: -217.598 Base-Backbone interact. energy: -0.091 local terms energy: -207.996023 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -38.263 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -64.520 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -680.027687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.027687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.581614 (E_RNA) where: Base-Base interactions energy: -469.944 where: short stacking energy: -203.091 Base-Backbone interact. energy: -0.432 local terms energy: -210.205283 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -683.765245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.765245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.443927 (E_RNA) where: Base-Base interactions energy: -503.319 where: short stacking energy: -203.075 Base-Backbone interact. energy: -0.106 local terms energy: -181.018985 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -39.244 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -681.499369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.499369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.753068 (E_RNA) where: Base-Base interactions energy: -477.025 where: short stacking energy: -205.191 Base-Backbone interact. energy: 0.341 local terms energy: -206.069282 where: bonds (distance) C4'-P energy: -34.277 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -62.386 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -653.867913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.867913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.410253 (E_RNA) where: Base-Base interactions energy: -464.015 where: short stacking energy: -194.610 Base-Backbone interact. energy: -0.475 local terms energy: -189.919830 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -640.194090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.194090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.393972 (E_RNA) where: Base-Base interactions energy: -441.595 where: short stacking energy: -185.820 Base-Backbone interact. energy: -0.179 local terms energy: -198.619452 where: bonds (distance) C4'-P energy: -37.052 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -37.093 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -57.035 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -614.326577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.326577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.417968 (E_RNA) where: Base-Base interactions energy: -448.783 where: short stacking energy: -182.944 Base-Backbone interact. energy: -0.018 local terms energy: -165.616379 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -606.554116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.908588 (E_RNA) where: Base-Base interactions energy: -432.634 where: short stacking energy: -174.557 Base-Backbone interact. energy: -0.159 local terms energy: -174.115312 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -588.281168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.564584 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.471 local terms energy: -167.090586 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -585.389350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.389350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.265634 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -166.619 Base-Backbone interact. energy: -1.212 local terms energy: -173.790762 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -707.345782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.345782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.554524 (E_RNA) where: Base-Base interactions energy: -487.857 where: short stacking energy: -201.682 Base-Backbone interact. energy: -0.075 local terms energy: -219.623427 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -33.727 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -694.838548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.838548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.304280 (E_RNA) where: Base-Base interactions energy: -494.970 where: short stacking energy: -199.653 Base-Backbone interact. energy: -1.421 local terms energy: -198.913426 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -691.484900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.484900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.850655 (E_RNA) where: Base-Base interactions energy: -483.907 where: short stacking energy: -196.967 Base-Backbone interact. energy: -1.237 local terms energy: -206.706272 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -673.015122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.015122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.475373 (E_RNA) where: Base-Base interactions energy: -475.384 where: short stacking energy: -194.427 Base-Backbone interact. energy: 1.095 local terms energy: -199.186358 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -633.212743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.212743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.066475 (E_RNA) where: Base-Base interactions energy: -456.999 where: short stacking energy: -173.155 Base-Backbone interact. energy: 0.106 local terms energy: -178.173298 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -646.963247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.963247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.282766 (E_RNA) where: Base-Base interactions energy: -462.582 where: short stacking energy: -180.996 Base-Backbone interact. energy: 0.464 local terms energy: -185.164598 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -36.963 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -57.874 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -612.170458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.170458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.561327 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.543 local terms energy: -171.602044 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -629.400324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.400324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.824812 (E_RNA) where: Base-Base interactions energy: -449.930 where: short stacking energy: -182.529 Base-Backbone interact. energy: -0.014 local terms energy: -179.880967 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -61.891 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -553.705870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.705870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.187647 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -145.264 Base-Backbone interact. energy: 0.021 local terms energy: -159.100298 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -579.407513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.556558 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.208 local terms energy: -155.300553 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -55.549 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -715.620369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.620369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.121264 (E_RNA) where: Base-Base interactions energy: -503.589 where: short stacking energy: -206.965 Base-Backbone interact. energy: -0.023 local terms energy: -212.509455 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -37.883 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -65.690 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -698.491870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.491870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.698654 (E_RNA) where: Base-Base interactions energy: -488.156 where: short stacking energy: -212.189 Base-Backbone interact. energy: -1.206 local terms energy: -209.336137 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -686.646224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.646224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.992552 (E_RNA) where: Base-Base interactions energy: -475.912 where: short stacking energy: -209.820 Base-Backbone interact. energy: -1.117 local terms energy: -209.963935 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -65.935 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -674.028025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.028025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.533989 (E_RNA) where: Base-Base interactions energy: -477.071 where: short stacking energy: -191.617 Base-Backbone interact. energy: -0.269 local terms energy: -197.193497 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -659.419166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.419166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.604340 (E_RNA) where: Base-Base interactions energy: -466.610 where: short stacking energy: -187.996 Base-Backbone interact. energy: -0.134 local terms energy: -192.859784 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -628.918504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.918504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.658734 (E_RNA) where: Base-Base interactions energy: -450.689 where: short stacking energy: -179.356 Base-Backbone interact. energy: -0.579 local terms energy: -178.390625 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -636.627532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.627532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.831891 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.563 local terms energy: -190.858159 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -56.698 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -615.744015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.744015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.000143 (E_RNA) where: Base-Base interactions energy: -459.501 where: short stacking energy: -190.751 Base-Backbone interact. energy: 1.669 local terms energy: -160.168291 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -57.995 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -582.268501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.268501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788396 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -165.069 Base-Backbone interact. energy: 0.555 local terms energy: -156.764685 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -542.224816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.224816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.411479 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -152.391 Base-Backbone interact. energy: 1.133 local terms energy: -151.399276 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -713.752727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.752727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.419982 (E_RNA) where: Base-Base interactions energy: -492.640 where: short stacking energy: -209.074 Base-Backbone interact. energy: -0.352 local terms energy: -221.428329 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -719.431636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.431636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.504998 (E_RNA) where: Base-Base interactions energy: -497.730 where: short stacking energy: -211.573 Base-Backbone interact. energy: -1.525 local terms energy: -220.250568 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -691.916560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.916560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.641952 (E_RNA) where: Base-Base interactions energy: -481.512 where: short stacking energy: -198.904 Base-Backbone interact. energy: -1.756 local terms energy: -209.373858 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -677.923828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.923828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.247098 (E_RNA) where: Base-Base interactions energy: -473.733 where: short stacking energy: -203.091 Base-Backbone interact. energy: -0.236 local terms energy: -204.277973 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -64.996 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -639.705027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.705027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.290815 (E_RNA) where: Base-Base interactions energy: -453.431 where: short stacking energy: -179.670 Base-Backbone interact. energy: -0.076 local terms energy: -186.783365 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -56.299 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -640.394559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.394559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.660167 (E_RNA) where: Base-Base interactions energy: -444.320 where: short stacking energy: -191.973 Base-Backbone interact. energy: -0.291 local terms energy: -196.049351 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -57.711 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -596.284913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.284913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.745702 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -152.381 Base-Backbone interact. energy: -0.530 local terms energy: -172.702409 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -603.371639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.371639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.765187 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -169.738 Base-Backbone interact. energy: 2.339 local terms energy: -172.882200 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -588.402448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.402448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.985957 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.255 local terms energy: -169.999660 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -560.871104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274982 (E_RNA) where: Base-Base interactions energy: -397.388 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.068 local terms energy: -163.819224 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -712.319343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.319343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.560731 (E_RNA) where: Base-Base interactions energy: -510.001 where: short stacking energy: -212.338 Base-Backbone interact. energy: -0.102 local terms energy: -202.457545 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -702.871250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.871250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.033257 (E_RNA) where: Base-Base interactions energy: -499.092 where: short stacking energy: -217.382 Base-Backbone interact. energy: 0.949 local terms energy: -204.890930 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -677.625083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.625083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.698725 (E_RNA) where: Base-Base interactions energy: -471.119 where: short stacking energy: -198.703 Base-Backbone interact. energy: 1.853 local terms energy: -208.432717 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -65.292 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -688.938855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.938855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.542531 (E_RNA) where: Base-Base interactions energy: -476.825 where: short stacking energy: -200.333 Base-Backbone interact. energy: -0.324 local terms energy: -212.394312 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -65.649 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -654.957868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.957868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.709029 (E_RNA) where: Base-Base interactions energy: -470.683 where: short stacking energy: -208.514 Base-Backbone interact. energy: -0.029 local terms energy: -184.997508 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -61.181 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -658.064996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.064996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.391667 (E_RNA) where: Base-Base interactions energy: -463.757 where: short stacking energy: -192.464 Base-Backbone interact. energy: -0.002 local terms energy: -194.632494 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -624.881826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.881826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.160124 (E_RNA) where: Base-Base interactions energy: -445.817 where: short stacking energy: -176.603 Base-Backbone interact. energy: 0.283 local terms energy: -179.626352 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -26.896 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -605.447002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.447002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.661359 (E_RNA) where: Base-Base interactions energy: -444.800 where: short stacking energy: -178.460 Base-Backbone interact. energy: 0.733 local terms energy: -161.594623 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -606.712400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.712400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.164832 (E_RNA) where: Base-Base interactions energy: -422.613 where: short stacking energy: -177.581 Base-Backbone interact. energy: -0.222 local terms energy: -184.329571 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -528.124691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.124691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.213390 (E_RNA) where: Base-Base interactions energy: -377.722 where: short stacking energy: -146.700 Base-Backbone interact. energy: -0.568 local terms energy: -150.924107 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -713.878291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.878291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.966647 (E_RNA) where: Base-Base interactions energy: -502.615 where: short stacking energy: -205.348 Base-Backbone interact. energy: -0.209 local terms energy: -211.142482 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -694.865526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.865526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.497883 (E_RNA) where: Base-Base interactions energy: -489.040 where: short stacking energy: -188.021 Base-Backbone interact. energy: -0.228 local terms energy: -206.229864 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -664.120214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.120214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.593970 (E_RNA) where: Base-Base interactions energy: -460.021 where: short stacking energy: -190.822 Base-Backbone interact. energy: -0.374 local terms energy: -204.199452 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -61.063 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -669.080529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.080529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.672591 (E_RNA) where: Base-Base interactions energy: -474.030 where: short stacking energy: -184.449 Base-Backbone interact. energy: -0.589 local terms energy: -195.053571 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -659.672228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.672228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.446495 (E_RNA) where: Base-Base interactions energy: -460.767 where: short stacking energy: -189.209 Base-Backbone interact. energy: -0.392 local terms energy: -199.287603 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -59.549 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -656.173548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.173548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.750778 (E_RNA) where: Base-Base interactions energy: -462.397 where: short stacking energy: -191.135 Base-Backbone interact. energy: -0.163 local terms energy: -194.190513 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -638.761420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.761420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.471901 (E_RNA) where: Base-Base interactions energy: -454.213 where: short stacking energy: -189.720 Base-Backbone interact. energy: -0.119 local terms energy: -185.140505 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -59.541 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -602.772463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.772463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.054146 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -174.273 Base-Backbone interact. energy: -0.316 local terms energy: -173.788263 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -595.610887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.610887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.053645 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -168.808 Base-Backbone interact. energy: 0.979 local terms energy: -184.598120 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -56.278 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -527.012311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.012311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.408171 (E_RNA) where: Base-Base interactions energy: -388.671 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.233 local terms energy: -138.504196 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -709.381781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.381781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.724090 (E_RNA) where: Base-Base interactions energy: -500.294 where: short stacking energy: -203.739 Base-Backbone interact. energy: 0.593 local terms energy: -210.022332 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -63.713 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -703.202685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.202685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.510130 (E_RNA) where: Base-Base interactions energy: -496.203 where: short stacking energy: -205.322 Base-Backbone interact. energy: -0.112 local terms energy: -207.195248 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -62.426 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -681.088539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.088539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.538250 (E_RNA) where: Base-Base interactions energy: -474.237 where: short stacking energy: -188.280 Base-Backbone interact. energy: -0.117 local terms energy: -207.184516 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -668.583930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.583930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.007192 (E_RNA) where: Base-Base interactions energy: -469.953 where: short stacking energy: -196.989 Base-Backbone interact. energy: -0.085 local terms energy: -198.969996 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -660.612073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.612073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.708122 (E_RNA) where: Base-Base interactions energy: -470.207 where: short stacking energy: -196.723 Base-Backbone interact. energy: 1.103 local terms energy: -191.604286 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -652.601544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.601544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.051191 (E_RNA) where: Base-Base interactions energy: -464.892 where: short stacking energy: -189.247 Base-Backbone interact. energy: -0.114 local terms energy: -188.045256 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -630.054078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.054078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.626510 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -176.335 Base-Backbone interact. energy: 1.533 local terms energy: -191.269115 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -58.252 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -615.812064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.812064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565027 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -167.557 Base-Backbone interact. energy: -0.363 local terms energy: -196.466375 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -56.612 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -570.926175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.926175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.633435 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -172.485 Base-Backbone interact. energy: -1.204 local terms energy: -156.928333 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -552.583248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.583248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051997 (E_RNA) where: Base-Base interactions energy: -388.965 where: short stacking energy: -154.634 Base-Backbone interact. energy: -0.955 local terms energy: -163.131571 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -708.037940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.037940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.151400 (E_RNA) where: Base-Base interactions energy: -500.714 where: short stacking energy: -208.594 Base-Backbone interact. energy: -0.792 local terms energy: -206.645212 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -32.223 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -697.227798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.227798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.579462 (E_RNA) where: Base-Base interactions energy: -489.211 where: short stacking energy: -210.581 Base-Backbone interact. energy: 0.891 local terms energy: -209.259792 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -67.453 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -697.920455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.920455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.407774 (E_RNA) where: Base-Base interactions energy: -483.918 where: short stacking energy: -209.351 Base-Backbone interact. energy: -0.757 local terms energy: -213.733526 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -63.930 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -681.654302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.654302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.933357 (E_RNA) where: Base-Base interactions energy: -476.175 where: short stacking energy: -199.298 Base-Backbone interact. energy: 0.932 local terms energy: -206.690868 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -662.337063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.337063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.413510 (E_RNA) where: Base-Base interactions energy: -467.885 where: short stacking energy: -207.202 Base-Backbone interact. energy: -1.578 local terms energy: -192.950293 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -61.532 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -645.452762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.452762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.249038 (E_RNA) where: Base-Base interactions energy: -455.138 where: short stacking energy: -191.028 Base-Backbone interact. energy: -0.129 local terms energy: -190.981717 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -56.608 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -631.357424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.357424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.257785 (E_RNA) where: Base-Base interactions energy: -454.317 where: short stacking energy: -178.580 Base-Backbone interact. energy: -0.151 local terms energy: -177.790333 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -617.584053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.584053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.184577 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -175.472 Base-Backbone interact. energy: -0.514 local terms energy: -183.853738 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -54.680 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -607.097203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.097203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.698179 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -182.670 Base-Backbone interact. energy: -0.218 local terms energy: -169.328151 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -55.451 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -567.789693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.290228 (E_RNA) where: Base-Base interactions energy: -396.378 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.448 local terms energy: -171.464554 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -715.721364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.721364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.051309 (E_RNA) where: Base-Base interactions energy: -507.408 where: short stacking energy: -208.630 Base-Backbone interact. energy: -0.099 local terms energy: -208.543896 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -703.388773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.388773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.750561 (E_RNA) where: Base-Base interactions energy: -482.468 where: short stacking energy: -210.489 Base-Backbone interact. energy: 0.975 local terms energy: -222.257560 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -689.012563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.012563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.345254 (E_RNA) where: Base-Base interactions energy: -473.662 where: short stacking energy: -200.892 Base-Backbone interact. energy: -0.152 local terms energy: -215.531163 where: bonds (distance) C4'-P energy: -38.202 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -61.719 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -669.513956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.513956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.664559 (E_RNA) where: Base-Base interactions energy: -458.331 where: short stacking energy: -189.452 Base-Backbone interact. energy: -0.643 local terms energy: -210.690317 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -661.572815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.572815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.978958 (E_RNA) where: Base-Base interactions energy: -467.594 where: short stacking energy: -187.588 Base-Backbone interact. energy: -1.793 local terms energy: -192.591942 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -59.551 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -635.183976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.183976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.396927 (E_RNA) where: Base-Base interactions energy: -448.501 where: short stacking energy: -187.294 Base-Backbone interact. energy: -0.049 local terms energy: -186.846568 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -55.903 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -654.552791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.552791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.795610 (E_RNA) where: Base-Base interactions energy: -457.674 where: short stacking energy: -182.080 Base-Backbone interact. energy: -0.384 local terms energy: -196.737891 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -615.745359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.745359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.099759 (E_RNA) where: Base-Base interactions energy: -441.424 where: short stacking energy: -171.490 Base-Backbone interact. energy: -0.201 local terms energy: -174.474244 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -596.726490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.726490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.358561 (E_RNA) where: Base-Base interactions energy: -437.090 where: short stacking energy: -177.696 Base-Backbone interact. energy: -0.405 local terms energy: -159.863365 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -581.431202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.431202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.116864 (E_RNA) where: Base-Base interactions energy: -419.460 where: short stacking energy: -160.633 Base-Backbone interact. energy: 0.038 local terms energy: -162.694796 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -711.856274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.856274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.103238 (E_RNA) where: Base-Base interactions energy: -499.797 where: short stacking energy: -210.263 Base-Backbone interact. energy: 0.506 local terms energy: -212.812110 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -65.345 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -692.808515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.808515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.825694 (E_RNA) where: Base-Base interactions energy: -477.090 where: short stacking energy: -195.421 Base-Backbone interact. energy: -0.519 local terms energy: -216.216879 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -60.371 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -688.554283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.554283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.728494 (E_RNA) where: Base-Base interactions energy: -494.754 where: short stacking energy: -196.315 Base-Backbone interact. energy: -0.061 local terms energy: -193.913570 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -675.847164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.847164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.342699 (E_RNA) where: Base-Base interactions energy: -481.267 where: short stacking energy: -200.045 Base-Backbone interact. energy: -0.017 local terms energy: -195.058553 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -644.369012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.369012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.759153 (E_RNA) where: Base-Base interactions energy: -457.835 where: short stacking energy: -180.335 Base-Backbone interact. energy: -0.124 local terms energy: -186.800762 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -640.991474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.991474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.375614 (E_RNA) where: Base-Base interactions energy: -453.803 where: short stacking energy: -184.456 Base-Backbone interact. energy: -0.245 local terms energy: -187.327452 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -61.162 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -630.252511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.252511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.739322 (E_RNA) where: Base-Base interactions energy: -454.791 where: short stacking energy: -174.967 Base-Backbone interact. energy: -0.263 local terms energy: -175.686091 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -605.989515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.989515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.156648 (E_RNA) where: Base-Base interactions energy: -449.801 where: short stacking energy: -180.848 Base-Backbone interact. energy: -0.113 local terms energy: -156.242800 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -587.110853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.110853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.854925 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -167.671 Base-Backbone interact. energy: 0.274 local terms energy: -164.389670 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -550.914628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.914628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.532012 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -160.796 Base-Backbone interact. energy: 1.268 local terms energy: -158.206128 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -718.807086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.807086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.213002 (E_RNA) where: Base-Base interactions energy: -497.889 where: short stacking energy: -204.749 Base-Backbone interact. energy: -0.161 local terms energy: -221.163133 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -701.937610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.937610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.163552 (E_RNA) where: Base-Base interactions energy: -481.644 where: short stacking energy: -206.205 Base-Backbone interact. energy: -0.632 local terms energy: -219.887411 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -64.793 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -680.185576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.185576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.596351 (E_RNA) where: Base-Base interactions energy: -482.210 where: short stacking energy: -199.636 Base-Backbone interact. energy: -0.488 local terms energy: -197.897989 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -39.122 flat angles P-C4'-P energy: -29.939 tors. eta vs tors. theta energy: -56.912 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -677.359859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.359859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.583624 (E_RNA) where: Base-Base interactions energy: -477.795 where: short stacking energy: -207.596 Base-Backbone interact. energy: -0.062 local terms energy: -199.727242 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -63.400 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -667.101041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.101041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.570549 (E_RNA) where: Base-Base interactions energy: -472.637 where: short stacking energy: -199.637 Base-Backbone interact. energy: -0.038 local terms energy: -194.895207 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -650.644890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.644890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.888051 (E_RNA) where: Base-Base interactions energy: -471.125 where: short stacking energy: -185.777 Base-Backbone interact. energy: -0.154 local terms energy: -179.609446 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -625.156660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.156660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.848569 (E_RNA) where: Base-Base interactions energy: -437.650 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.087 local terms energy: -188.110879 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -612.213926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.213926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.873451 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -177.932 Base-Backbone interact. energy: -0.017 local terms energy: -185.895412 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -566.170656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.170656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.028171 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -163.725 Base-Backbone interact. energy: 0.839 local terms energy: -155.169265 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -574.930608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.930608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.228882 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.530 local terms energy: -160.096552 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -712.485739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.485739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.756954 (E_RNA) where: Base-Base interactions energy: -500.696 where: short stacking energy: -205.939 Base-Backbone interact. energy: -0.996 local terms energy: -211.065297 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -701.486710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.486710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.082557 (E_RNA) where: Base-Base interactions energy: -491.784 where: short stacking energy: -207.710 Base-Backbone interact. energy: -0.461 local terms energy: -209.837390 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -65.433 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -684.527413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.527413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.820581 (E_RNA) where: Base-Base interactions energy: -483.804 where: short stacking energy: -194.186 Base-Backbone interact. energy: -1.291 local terms energy: -199.725506 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -62.452 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -665.256110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.256110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.849152 (E_RNA) where: Base-Base interactions energy: -472.525 where: short stacking energy: -180.536 Base-Backbone interact. energy: 0.315 local terms energy: -193.639851 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -58.836 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -663.211694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.211694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.646544 (E_RNA) where: Base-Base interactions energy: -461.222 where: short stacking energy: -184.189 Base-Backbone interact. energy: -0.044 local terms energy: -202.381073 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -623.748979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.748979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.150496 (E_RNA) where: Base-Base interactions energy: -450.167 where: short stacking energy: -177.666 Base-Backbone interact. energy: -0.133 local terms energy: -173.850099 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -53.305 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -625.400762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.400762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.081116 (E_RNA) where: Base-Base interactions energy: -446.080 where: short stacking energy: -178.810 Base-Backbone interact. energy: -2.026 local terms energy: -177.975213 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -609.844720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.844720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282610 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -161.763 Base-Backbone interact. energy: 1.357 local terms energy: -170.468991 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -56.651 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -568.559385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.683032 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.022 local terms energy: -153.549046 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -564.437948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849049 (E_RNA) where: Base-Base interactions energy: -388.684 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.397 local terms energy: -175.768841 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -43.927 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -716.846958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.846958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.403747 (E_RNA) where: Base-Base interactions energy: -510.718 where: short stacking energy: -204.576 Base-Backbone interact. energy: 0.453 local terms energy: -207.138807 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -61.650 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -695.857090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.857090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.127099 (E_RNA) where: Base-Base interactions energy: -500.269 where: short stacking energy: -203.741 Base-Backbone interact. energy: -0.034 local terms energy: -195.824473 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -41.958 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -694.484568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.484568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.919497 (E_RNA) where: Base-Base interactions energy: -483.723 where: short stacking energy: -197.464 Base-Backbone interact. energy: -0.263 local terms energy: -210.932767 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -62.751 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -682.900616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.900616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.141502 (E_RNA) where: Base-Base interactions energy: -481.683 where: short stacking energy: -198.107 Base-Backbone interact. energy: -0.302 local terms energy: -201.156140 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -59.844 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -658.388014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.388014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.643749 (E_RNA) where: Base-Base interactions energy: -465.412 where: short stacking energy: -188.211 Base-Backbone interact. energy: -0.152 local terms energy: -193.080150 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -647.797745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.797745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.318326 (E_RNA) where: Base-Base interactions energy: -456.548 where: short stacking energy: -178.424 Base-Backbone interact. energy: -0.167 local terms energy: -191.603031 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -620.450222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.450222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.923501 (E_RNA) where: Base-Base interactions energy: -450.693 where: short stacking energy: -167.887 Base-Backbone interact. energy: -0.149 local terms energy: -170.081346 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -605.715262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.715262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.409156 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -181.337 Base-Backbone interact. energy: -0.161 local terms energy: -162.519097 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -572.716526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.716526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.295885 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -163.128 Base-Backbone interact. energy: 0.302 local terms energy: -158.420530 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -589.120998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.120998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051717 (E_RNA) where: Base-Base interactions energy: -433.262 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.371 local terms energy: -156.417852 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -714.639722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.639722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.932855 (E_RNA) where: Base-Base interactions energy: -506.044 where: short stacking energy: -213.085 Base-Backbone interact. energy: -0.268 local terms energy: -208.621340 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -63.674 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -699.143808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.143808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.387532 (E_RNA) where: Base-Base interactions energy: -485.699 where: short stacking energy: -202.294 Base-Backbone interact. energy: -0.204 local terms energy: -213.483828 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -679.596558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.596558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.837003 (E_RNA) where: Base-Base interactions energy: -477.543 where: short stacking energy: -188.350 Base-Backbone interact. energy: -0.085 local terms energy: -202.209363 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -688.172834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.172834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.282852 (E_RNA) where: Base-Base interactions energy: -476.740 where: short stacking energy: -196.607 Base-Backbone interact. energy: -0.009 local terms energy: -212.534578 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -65.886 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -677.283448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.283448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.616879 (E_RNA) where: Base-Base interactions energy: -475.337 where: short stacking energy: -207.782 Base-Backbone interact. energy: 0.039 local terms energy: -202.319146 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -65.820 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -635.839248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.839248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.159344 (E_RNA) where: Base-Base interactions energy: -439.892 where: short stacking energy: -177.284 Base-Backbone interact. energy: -0.145 local terms energy: -196.121866 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -58.480 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -628.237133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.237133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.385752 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -174.900 Base-Backbone interact. energy: -0.410 local terms energy: -190.720474 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -55.520 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -577.330774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.330774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810654 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -159.281 Base-Backbone interact. energy: -1.340 local terms energy: -162.401207 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -611.910064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.910064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.391970 (E_RNA) where: Base-Base interactions energy: -441.198 where: short stacking energy: -176.721 Base-Backbone interact. energy: -0.171 local terms energy: -171.022528 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -54.886 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -582.230711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.230711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.458620 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.166 local terms energy: -164.878047 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -699.917135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.917135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.560166 (E_RNA) where: Base-Base interactions energy: -485.107 where: short stacking energy: -204.951 Base-Backbone interact. energy: -0.003 local terms energy: -215.449825 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -61.761 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -694.397602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.397602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.871804 (E_RNA) where: Base-Base interactions energy: -475.500 where: short stacking energy: -204.738 Base-Backbone interact. energy: -0.898 local terms energy: -218.473932 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -61.575 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -679.915607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.915607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.476805 (E_RNA) where: Base-Base interactions energy: -473.854 where: short stacking energy: -195.923 Base-Backbone interact. energy: -1.128 local terms energy: -205.494183 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -63.240 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -686.044325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.044325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.558446 (E_RNA) where: Base-Base interactions energy: -476.305 where: short stacking energy: -191.108 Base-Backbone interact. energy: -0.402 local terms energy: -209.851540 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -668.312268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.312268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.529476 (E_RNA) where: Base-Base interactions energy: -471.154 where: short stacking energy: -196.119 Base-Backbone interact. energy: -0.174 local terms energy: -197.201940 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -647.973193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.973193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.830612 (E_RNA) where: Base-Base interactions energy: -468.006 where: short stacking energy: -195.205 Base-Backbone interact. energy: -0.197 local terms energy: -181.627954 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -635.335147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.335147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.573697 (E_RNA) where: Base-Base interactions energy: -447.885 where: short stacking energy: -180.373 Base-Backbone interact. energy: -0.025 local terms energy: -187.663936 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -57.028 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -564.302110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.302110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.040563 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.371 local terms energy: -150.994963 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -595.733930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.733930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.456327 (E_RNA) where: Base-Base interactions energy: -421.850 where: short stacking energy: -173.242 Base-Backbone interact. energy: -0.125 local terms energy: -174.480915 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -587.652439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.652439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.019841 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.329 local terms energy: -169.509679 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -715.221059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.221059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.455157 (E_RNA) where: Base-Base interactions energy: -501.006 where: short stacking energy: -215.746 Base-Backbone interact. energy: -1.290 local terms energy: -213.159759 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -35.788 tors. eta vs tors. theta energy: -68.245 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -696.110669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.110669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.935692 (E_RNA) where: Base-Base interactions energy: -486.552 where: short stacking energy: -202.928 Base-Backbone interact. energy: -0.060 local terms energy: -210.323781 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -67.105 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -673.355887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.355887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.168448 (E_RNA) where: Base-Base interactions energy: -473.746 where: short stacking energy: -200.046 Base-Backbone interact. energy: -0.008 local terms energy: -200.414274 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -661.666563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.666563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.904320 (E_RNA) where: Base-Base interactions energy: -469.846 where: short stacking energy: -195.871 Base-Backbone interact. energy: -0.060 local terms energy: -191.998227 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -59.893 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -658.486073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.486073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.772625 (E_RNA) where: Base-Base interactions energy: -458.295 where: short stacking energy: -195.233 Base-Backbone interact. energy: -0.102 local terms energy: -200.375446 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -59.023 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -637.274839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.274839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.922297 (E_RNA) where: Base-Base interactions energy: -443.882 where: short stacking energy: -181.762 Base-Backbone interact. energy: -0.128 local terms energy: -193.912585 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -623.162717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.162717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.027762 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -178.293 Base-Backbone interact. energy: -0.604 local terms energy: -195.428102 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -55.958 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -585.870764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.870764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111804 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -154.149 Base-Backbone interact. energy: -1.020 local terms energy: -179.332013 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -588.484367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.484367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.241706 (E_RNA) where: Base-Base interactions energy: -423.390 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.504 local terms energy: -165.347849 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -556.941672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.941672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.953634 (E_RNA) where: Base-Base interactions energy: -390.356 where: short stacking energy: -155.245 Base-Backbone interact. energy: -0.423 local terms energy: -167.174598 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -36.749 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -718.135047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.135047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.364787 (E_RNA) where: Base-Base interactions energy: -509.497 where: short stacking energy: -207.514 Base-Backbone interact. energy: -0.037 local terms energy: -208.831157 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -698.039709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.039709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.244642 (E_RNA) where: Base-Base interactions energy: -493.603 where: short stacking energy: -199.151 Base-Backbone interact. energy: 1.001 local terms energy: -205.642962 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -681.088053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.088053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.578493 (E_RNA) where: Base-Base interactions energy: -475.283 where: short stacking energy: -191.262 Base-Backbone interact. energy: -0.134 local terms energy: -206.161799 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -677.082914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.082914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.378965 (E_RNA) where: Base-Base interactions energy: -483.022 where: short stacking energy: -203.604 Base-Backbone interact. energy: -0.018 local terms energy: -194.338595 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -66.714 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -655.571218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.571218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.014372 (E_RNA) where: Base-Base interactions energy: -457.958 where: short stacking energy: -192.575 Base-Backbone interact. energy: -0.146 local terms energy: -197.911280 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -57.753 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -649.537771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.537771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.585818 (E_RNA) where: Base-Base interactions energy: -456.083 where: short stacking energy: -192.064 Base-Backbone interact. energy: -0.190 local terms energy: -193.312763 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -61.850 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -633.343658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.343658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.683883 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.666 local terms energy: -187.516098 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -585.209063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.209063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529162 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.726 local terms energy: -176.332970 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -579.375102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.375102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.592946 (E_RNA) where: Base-Base interactions energy: -409.251 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.448 local terms energy: -169.893586 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -601.586713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.586713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.919779 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -179.289 Base-Backbone interact. energy: -0.299 local terms energy: -163.541202 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -52.760 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -712.466472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.466472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.751224 (E_RNA) where: Base-Base interactions energy: -494.230 where: short stacking energy: -214.677 Base-Backbone interact. energy: 0.084 local terms energy: -218.605112 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -68.648 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -681.224224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.224224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.612766 (E_RNA) where: Base-Base interactions energy: -488.973 where: short stacking energy: -200.198 Base-Backbone interact. energy: -0.199 local terms energy: -192.440715 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -59.614 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -676.125248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.125248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.326651 (E_RNA) where: Base-Base interactions energy: -472.243 where: short stacking energy: -187.857 Base-Backbone interact. energy: -0.813 local terms energy: -203.270323 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -60.345 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -678.404443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.404443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.535275 (E_RNA) where: Base-Base interactions energy: -479.007 where: short stacking energy: -204.199 Base-Backbone interact. energy: -0.506 local terms energy: -199.022443 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -34.275 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -59.583 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -645.462268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.462268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.974584 (E_RNA) where: Base-Base interactions energy: -443.444 where: short stacking energy: -189.088 Base-Backbone interact. energy: -0.048 local terms energy: -202.482838 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -55.098 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -642.480073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.480073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.898443 (E_RNA) where: Base-Base interactions energy: -459.098 where: short stacking energy: -181.246 Base-Backbone interact. energy: 2.278 local terms energy: -186.078240 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -56.686 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -629.787814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.787814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.239456 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -189.957 Base-Backbone interact. energy: 0.601 local terms energy: -186.242659 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -591.259746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.958736 (E_RNA) where: Base-Base interactions energy: -409.649 where: short stacking energy: -167.364 Base-Backbone interact. energy: 0.334 local terms energy: -182.643444 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -38.268 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -54.779 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -561.142304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.142304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369858 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.125 local terms energy: -155.019371 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -571.794395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.694476 (E_RNA) where: Base-Base interactions energy: -401.195 where: short stacking energy: -168.704 Base-Backbone interact. energy: -0.296 local terms energy: -171.203439 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -704.596871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.596871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.774129 (E_RNA) where: Base-Base interactions energy: -494.953 where: short stacking energy: -209.601 Base-Backbone interact. energy: -0.147 local terms energy: -209.674150 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -62.389 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -689.189211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.189211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.413833 (E_RNA) where: Base-Base interactions energy: -483.383 where: short stacking energy: -205.577 Base-Backbone interact. energy: -0.085 local terms energy: -205.945662 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -60.953 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -686.676364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.676364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.966382 (E_RNA) where: Base-Base interactions energy: -488.689 where: short stacking energy: -204.271 Base-Backbone interact. energy: -0.103 local terms energy: -198.174705 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -62.122 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -682.303664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.303664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.595153 (E_RNA) where: Base-Base interactions energy: -480.703 where: short stacking energy: -200.016 Base-Backbone interact. energy: -0.154 local terms energy: -201.738222 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -58.336 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -664.429256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.429256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.288378 (E_RNA) where: Base-Base interactions energy: -461.271 where: short stacking energy: -202.234 Base-Backbone interact. energy: -0.084 local terms energy: -203.932937 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -654.802024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.802024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.659578 (E_RNA) where: Base-Base interactions energy: -473.839 where: short stacking energy: -189.234 Base-Backbone interact. energy: -0.128 local terms energy: -181.692949 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -60.430 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -615.772715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.772715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.253807 (E_RNA) where: Base-Base interactions energy: -440.061 where: short stacking energy: -175.644 Base-Backbone interact. energy: -0.183 local terms energy: -176.009408 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -629.611674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.611674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.054555 (E_RNA) where: Base-Base interactions energy: -440.411 where: short stacking energy: -184.788 Base-Backbone interact. energy: -0.089 local terms energy: -189.554055 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -64.648 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -571.944323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.944323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.192707 (E_RNA) where: Base-Base interactions energy: -414.897 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.019 local terms energy: -157.277275 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -557.650653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.650653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.298773 (E_RNA) where: Base-Base interactions energy: -399.530 where: short stacking energy: -165.620 Base-Backbone interact. energy: 0.764 local terms energy: -159.532898 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -40.799 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -705.451392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.451392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.939158 (E_RNA) where: Base-Base interactions energy: -489.160 where: short stacking energy: -205.762 Base-Backbone interact. energy: -0.183 local terms energy: -216.595830 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -689.372684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.372684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.711745 (E_RNA) where: Base-Base interactions energy: -481.326 where: short stacking energy: -200.603 Base-Backbone interact. energy: -0.004 local terms energy: -208.382512 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -60.826 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -674.937064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.937064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.219525 (E_RNA) where: Base-Base interactions energy: -479.954 where: short stacking energy: -191.516 Base-Backbone interact. energy: -0.401 local terms energy: -194.864689 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -671.809730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.809730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.253648 (E_RNA) where: Base-Base interactions energy: -464.561 where: short stacking energy: -186.695 Base-Backbone interact. energy: -0.015 local terms energy: -207.677277 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -652.495996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.495996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.910413 (E_RNA) where: Base-Base interactions energy: -465.510 where: short stacking energy: -196.585 Base-Backbone interact. energy: -0.202 local terms energy: -187.198694 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -63.701 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -649.469422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.469422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.854389 (E_RNA) where: Base-Base interactions energy: -463.817 where: short stacking energy: -177.185 Base-Backbone interact. energy: -0.335 local terms energy: -185.702335 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -627.287772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.287772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.395546 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -182.803 Base-Backbone interact. energy: -0.414 local terms energy: -182.190377 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -609.445877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.445877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.040924 (E_RNA) where: Base-Base interactions energy: -434.670 where: short stacking energy: -184.551 Base-Backbone interact. energy: -0.675 local terms energy: -174.696323 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -558.395339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882725 (E_RNA) where: Base-Base interactions energy: -402.769 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.367 local terms energy: -155.746335 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -535.392125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.392125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843906 (E_RNA) where: Base-Base interactions energy: -372.701 where: short stacking energy: -144.319 Base-Backbone interact. energy: 0.740 local terms energy: -163.882773 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -707.721507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.721507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.495502 (E_RNA) where: Base-Base interactions energy: -495.965 where: short stacking energy: -209.610 Base-Backbone interact. energy: -0.095 local terms energy: -212.436146 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -62.209 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -692.636185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.636185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.076149 (E_RNA) where: Base-Base interactions energy: -491.596 where: short stacking energy: -203.657 Base-Backbone interact. energy: -0.009 local terms energy: -201.471371 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -61.798 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -668.287811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.287811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.626670 (E_RNA) where: Base-Base interactions energy: -465.579 where: short stacking energy: -189.229 Base-Backbone interact. energy: 0.919 local terms energy: -203.967335 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -673.810064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.810064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.207625 (E_RNA) where: Base-Base interactions energy: -470.706 where: short stacking energy: -197.544 Base-Backbone interact. energy: -0.536 local terms energy: -202.966051 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -61.190 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -668.116847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.116847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.275885 (E_RNA) where: Base-Base interactions energy: -474.598 where: short stacking energy: -194.256 Base-Backbone interact. energy: -0.565 local terms energy: -193.112016 where: bonds (distance) C4'-P energy: -30.920 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -66.133 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -643.231166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.231166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.102726 (E_RNA) where: Base-Base interactions energy: -461.941 where: short stacking energy: -187.542 Base-Backbone interact. energy: -1.024 local terms energy: -181.137805 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -61.698 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -632.260601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.260601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.612308 (E_RNA) where: Base-Base interactions energy: -456.980 where: short stacking energy: -191.846 Base-Backbone interact. energy: -0.189 local terms energy: -175.443182 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -57.580 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -592.622937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.622937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774819 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.206 local terms energy: -159.570449 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -54.122 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -552.230478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747736 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.074 local terms energy: -147.455135 where: bonds (distance) C4'-P energy: -32.311 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -563.126147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.126147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.610276 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -159.484 Base-Backbone interact. energy: -0.239 local terms energy: -160.108373 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -705.455657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.455657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.894985 (E_RNA) where: Base-Base interactions energy: -499.604 where: short stacking energy: -214.516 Base-Backbone interact. energy: 2.612 local terms energy: -208.903142 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -697.533191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.533191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.022017 (E_RNA) where: Base-Base interactions energy: -493.239 where: short stacking energy: -207.598 Base-Backbone interact. energy: -0.021 local terms energy: -204.762646 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -34.108 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -65.111 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -672.746204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.746204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.107145 (E_RNA) where: Base-Base interactions energy: -471.969 where: short stacking energy: -192.108 Base-Backbone interact. energy: -0.022 local terms energy: -201.115430 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -663.774878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.774878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.027238 (E_RNA) where: Base-Base interactions energy: -463.059 where: short stacking energy: -197.066 Base-Backbone interact. energy: -0.588 local terms energy: -200.380106 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -654.478515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.478515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.321657 (E_RNA) where: Base-Base interactions energy: -472.319 where: short stacking energy: -192.552 Base-Backbone interact. energy: -0.007 local terms energy: -182.995421 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -641.898500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.898500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.021661 (E_RNA) where: Base-Base interactions energy: -454.644 where: short stacking energy: -195.317 Base-Backbone interact. energy: 1.483 local terms energy: -189.860955 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -64.947 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -596.377420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.377420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.523097 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.669 local terms energy: -155.212381 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -602.153582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.153582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.458411 (E_RNA) where: Base-Base interactions energy: -433.510 where: short stacking energy: -178.164 Base-Backbone interact. energy: -0.522 local terms energy: -168.425881 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -562.122720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.122720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.581422 (E_RNA) where: Base-Base interactions energy: -399.021 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.238 local terms energy: -163.322335 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -578.705167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.705167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003777 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.087 local terms energy: -173.335735 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -717.039990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.039990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.003217 (E_RNA) where: Base-Base interactions energy: -499.417 where: short stacking energy: -209.907 Base-Backbone interact. energy: -2.637 local terms energy: -215.949322 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -707.929293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.929293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.568151 (E_RNA) where: Base-Base interactions energy: -493.271 where: short stacking energy: -211.997 Base-Backbone interact. energy: -0.181 local terms energy: -215.115337 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -43.390 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -681.687211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.687211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.056031 (E_RNA) where: Base-Base interactions energy: -484.488 where: short stacking energy: -190.015 Base-Backbone interact. energy: -0.373 local terms energy: -197.195572 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -670.097979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.097979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.496171 (E_RNA) where: Base-Base interactions energy: -474.418 where: short stacking energy: -199.169 Base-Backbone interact. energy: 2.528 local terms energy: -198.606954 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -658.382263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.382263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.498292 (E_RNA) where: Base-Base interactions energy: -466.610 where: short stacking energy: -195.794 Base-Backbone interact. energy: -0.031 local terms energy: -191.857305 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -62.416 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -648.166867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.166867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.576788 (E_RNA) where: Base-Base interactions energy: -453.884 where: short stacking energy: -193.245 Base-Backbone interact. energy: 1.513 local terms energy: -196.205169 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -608.605280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.605280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.895480 (E_RNA) where: Base-Base interactions energy: -430.687 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.188 local terms energy: -178.019768 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -574.190839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.190839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.636335 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.402 local terms energy: -158.266464 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -559.825632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.825632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.245647 (E_RNA) where: Base-Base interactions energy: -395.419 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.672 local terms energy: -164.154774 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -38.135 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -554.101295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.101295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.100607 (E_RNA) where: Base-Base interactions energy: -393.388 where: short stacking energy: -153.965 Base-Backbone interact. energy: -0.915 local terms energy: -160.797159 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -698.682418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.682418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.981779 (E_RNA) where: Base-Base interactions energy: -500.056 where: short stacking energy: -205.939 Base-Backbone interact. energy: 0.398 local terms energy: -199.323806 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -56.839 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -709.766937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.766937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.383715 (E_RNA) where: Base-Base interactions energy: -499.524 where: short stacking energy: -211.224 Base-Backbone interact. energy: -0.660 local terms energy: -210.200592 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -64.240 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -683.643561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.643561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.911884 (E_RNA) where: Base-Base interactions energy: -484.449 where: short stacking energy: -203.325 Base-Backbone interact. energy: -0.014 local terms energy: -199.448686 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -668.129363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.129363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.309996 (E_RNA) where: Base-Base interactions energy: -465.996 where: short stacking energy: -191.604 Base-Backbone interact. energy: -0.661 local terms energy: -201.652811 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -39.544 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -59.477 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -664.310516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.310516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.972271 (E_RNA) where: Base-Base interactions energy: -464.119 where: short stacking energy: -190.040 Base-Backbone interact. energy: -0.719 local terms energy: -201.133756 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -649.606040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.606040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.561173 (E_RNA) where: Base-Base interactions energy: -455.681 where: short stacking energy: -176.393 Base-Backbone interact. energy: -0.634 local terms energy: -194.245686 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -62.798 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -620.025624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.025624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.748562 (E_RNA) where: Base-Base interactions energy: -434.490 where: short stacking energy: -181.146 Base-Backbone interact. energy: -0.078 local terms energy: -186.180087 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -56.322 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -575.887293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.887293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661820 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.933 local terms energy: -175.032311 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -542.838376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.838376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.228981 (E_RNA) where: Base-Base interactions energy: -378.128 where: short stacking energy: -149.035 Base-Backbone interact. energy: 0.524 local terms energy: -165.624237 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -523.885821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.885821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.398869 (E_RNA) where: Base-Base interactions energy: -375.755 where: short stacking energy: -141.386 Base-Backbone interact. energy: 0.111 local terms energy: -148.754111 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -706.572532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.572532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.953529 (E_RNA) where: Base-Base interactions energy: -485.746 where: short stacking energy: -205.809 Base-Backbone interact. energy: -0.011 local terms energy: -221.196447 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -692.957068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.957068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.234874 (E_RNA) where: Base-Base interactions energy: -479.147 where: short stacking energy: -199.487 Base-Backbone interact. energy: -0.601 local terms energy: -213.486358 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -64.191 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -684.920453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.920453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.249575 (E_RNA) where: Base-Base interactions energy: -484.886 where: short stacking energy: -186.283 Base-Backbone interact. energy: -0.066 local terms energy: -200.297681 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -678.414404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.414404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.927907 (E_RNA) where: Base-Base interactions energy: -487.703 where: short stacking energy: -203.307 Base-Backbone interact. energy: -0.285 local terms energy: -190.940074 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -671.831772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.430632 (E_RNA) where: Base-Base interactions energy: -473.411 where: short stacking energy: -194.407 Base-Backbone interact. energy: -0.238 local terms energy: -198.782535 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -633.722504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.722504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.817361 (E_RNA) where: Base-Base interactions energy: -449.590 where: short stacking energy: -179.776 Base-Backbone interact. energy: -0.178 local terms energy: -184.049083 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -568.502553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.502553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046722 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.057 local terms energy: -169.486340 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -621.194719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.194719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.923166 (E_RNA) where: Base-Base interactions energy: -427.810 where: short stacking energy: -173.107 Base-Backbone interact. energy: -0.091 local terms energy: -194.022236 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -575.419014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.419014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136934 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -155.642 Base-Backbone interact. energy: -1.036 local terms energy: -178.026602 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -536.335004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.335004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.762168 (E_RNA) where: Base-Base interactions energy: -363.830 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.969 local terms energy: -171.963014 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -702.903811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.903811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.149497 (E_RNA) where: Base-Base interactions energy: -494.505 where: short stacking energy: -204.790 Base-Backbone interact. energy: -0.039 local terms energy: -208.605581 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -696.662351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.662351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.347326 (E_RNA) where: Base-Base interactions energy: -495.291 where: short stacking energy: -206.104 Base-Backbone interact. energy: -0.017 local terms energy: -202.039367 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -671.238772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.238772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.602790 (E_RNA) where: Base-Base interactions energy: -471.891 where: short stacking energy: -191.556 Base-Backbone interact. energy: -0.381 local terms energy: -199.331051 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -59.941 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -679.637168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.637168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.845861 (E_RNA) where: Base-Base interactions energy: -482.570 where: short stacking energy: -193.490 Base-Backbone interact. energy: -0.673 local terms energy: -196.603368 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -27.647 tors. eta vs tors. theta energy: -61.494 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -650.906266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.906266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.261917 (E_RNA) where: Base-Base interactions energy: -473.822 where: short stacking energy: -196.537 Base-Backbone interact. energy: -0.040 local terms energy: -177.399776 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -648.578001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.578001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.845034 (E_RNA) where: Base-Base interactions energy: -459.971 where: short stacking energy: -182.893 Base-Backbone interact. energy: -0.096 local terms energy: -188.777791 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -578.545059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.545059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830822 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -159.204 Base-Backbone interact. energy: 0.387 local terms energy: -167.232449 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -611.982308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.982308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497620 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -172.373 Base-Backbone interact. energy: -0.165 local terms energy: -176.900179 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -567.543475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.543475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838434 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.287 local terms energy: -168.442979 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -564.402473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.402473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914139 (E_RNA) where: Base-Base interactions energy: -396.256 where: short stacking energy: -155.146 Base-Backbone interact. energy: 0.050 local terms energy: -168.707862 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -42.118 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -700.973546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.973546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.151230 (E_RNA) where: Base-Base interactions energy: -489.205 where: short stacking energy: -206.401 Base-Backbone interact. energy: -0.023 local terms energy: -211.923246 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -691.580057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.580057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.327269 (E_RNA) where: Base-Base interactions energy: -489.077 where: short stacking energy: -207.631 Base-Backbone interact. energy: -0.174 local terms energy: -203.076236 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -62.632 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -697.910445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.910445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.694751 (E_RNA) where: Base-Base interactions energy: -488.051 where: short stacking energy: -204.195 Base-Backbone interact. energy: -0.461 local terms energy: -210.183304 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -63.829 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -661.838778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.838778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.433400 (E_RNA) where: Base-Base interactions energy: -454.300 where: short stacking energy: -185.583 Base-Backbone interact. energy: -0.056 local terms energy: -208.077285 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -670.012527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.012527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.243816 (E_RNA) where: Base-Base interactions energy: -474.985 where: short stacking energy: -203.252 Base-Backbone interact. energy: -0.073 local terms energy: -195.185426 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -62.906 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -642.596377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.596377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.648654 (E_RNA) where: Base-Base interactions energy: -445.791 where: short stacking energy: -175.547 Base-Backbone interact. energy: -0.490 local terms energy: -197.367056 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -36.569 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -616.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.393076 (E_RNA) where: Base-Base interactions energy: -441.468 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.482 local terms energy: -176.443625 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -562.330022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.330022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896338 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.152 local terms energy: -161.195014 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -576.288545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.288545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.396720 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.059 local terms energy: -167.472722 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -570.013176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.013176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768314 (E_RNA) where: Base-Base interactions energy: -393.531 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.731 local terms energy: -176.505845 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -695.153712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.153712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.652367 (E_RNA) where: Base-Base interactions energy: -479.610 where: short stacking energy: -205.121 Base-Backbone interact. energy: -0.092 local terms energy: -215.951119 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -65.579 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -704.972689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.972689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.460410 (E_RNA) where: Base-Base interactions energy: -489.336 where: short stacking energy: -210.497 Base-Backbone interact. energy: -0.111 local terms energy: -216.013285 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -682.801493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.801493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.976425 (E_RNA) where: Base-Base interactions energy: -479.290 where: short stacking energy: -202.777 Base-Backbone interact. energy: -0.065 local terms energy: -203.621063 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -665.801955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.801955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.981584 (E_RNA) where: Base-Base interactions energy: -472.578 where: short stacking energy: -197.214 Base-Backbone interact. energy: -0.157 local terms energy: -193.245989 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -650.830639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.830639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.080003 (E_RNA) where: Base-Base interactions energy: -467.159 where: short stacking energy: -200.232 Base-Backbone interact. energy: -0.137 local terms energy: -183.784098 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -633.422458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.422458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.754873 (E_RNA) where: Base-Base interactions energy: -438.121 where: short stacking energy: -182.482 Base-Backbone interact. energy: -0.458 local terms energy: -195.175718 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -57.331 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -585.943510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.048307 (E_RNA) where: Base-Base interactions energy: -418.232 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.178 local terms energy: -167.638707 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -37.483 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -570.642161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.642161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.908187 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -153.361 Base-Backbone interact. energy: 1.287 local terms energy: -169.029393 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -575.489664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.489664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449952 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.990 local terms energy: -171.788555 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -581.155074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.155074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.553859 (E_RNA) where: Base-Base interactions energy: -410.636 where: short stacking energy: -165.836 Base-Backbone interact. energy: 0.580 local terms energy: -171.497806 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -712.379146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.379146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.656480 (E_RNA) where: Base-Base interactions energy: -495.952 where: short stacking energy: -205.303 Base-Backbone interact. energy: -0.103 local terms energy: -216.601142 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -43.259 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -63.559 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -697.768187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.768187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.998024 (E_RNA) where: Base-Base interactions energy: -485.440 where: short stacking energy: -195.428 Base-Backbone interact. energy: -0.043 local terms energy: -212.515034 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -667.197943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.197943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.457984 (E_RNA) where: Base-Base interactions energy: -480.300 where: short stacking energy: -188.696 Base-Backbone interact. energy: -0.076 local terms energy: -187.081956 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -56.091 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -683.934916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.934916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.822020 (E_RNA) where: Base-Base interactions energy: -474.285 where: short stacking energy: -194.565 Base-Backbone interact. energy: -0.418 local terms energy: -210.118656 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -644.864594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.864594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.308728 (E_RNA) where: Base-Base interactions energy: -456.848 where: short stacking energy: -187.951 Base-Backbone interact. energy: -0.384 local terms energy: -188.076311 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -57.196 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -643.004442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.004442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.495455 (E_RNA) where: Base-Base interactions energy: -455.330 where: short stacking energy: -178.252 Base-Backbone interact. energy: -0.878 local terms energy: -187.287083 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -39.374 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -573.575953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.575953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757719 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.548 local terms energy: -166.639101 where: bonds (distance) C4'-P energy: -38.987 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -595.966362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.966362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.105027 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -164.833 Base-Backbone interact. energy: 0.491 local terms energy: -175.632655 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -618.288703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.288703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.508202 (E_RNA) where: Base-Base interactions energy: -449.274 where: short stacking energy: -174.063 Base-Backbone interact. energy: 0.166 local terms energy: -169.400744 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -541.200954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.200954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.304631 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -148.770 Base-Backbone interact. energy: 2.000 local terms energy: -156.731305 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -721.421748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.421748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.973102 (E_RNA) where: Base-Base interactions energy: -501.322 where: short stacking energy: -217.565 Base-Backbone interact. energy: -0.006 local terms energy: -220.645671 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -68.269 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -691.588946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.588946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.770009 (E_RNA) where: Base-Base interactions energy: -480.209 where: short stacking energy: -187.468 Base-Backbone interact. energy: 0.654 local terms energy: -212.214593 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -61.282 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -687.413931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.413931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.985048 (E_RNA) where: Base-Base interactions energy: -481.425 where: short stacking energy: -194.655 Base-Backbone interact. energy: -0.241 local terms energy: -206.319277 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -63.002 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -673.719815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.719815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.376341 (E_RNA) where: Base-Base interactions energy: -482.165 where: short stacking energy: -198.340 Base-Backbone interact. energy: -0.112 local terms energy: -192.099903 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -57.180 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -628.100880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.100880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.850644 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -176.507 Base-Backbone interact. energy: 1.267 local terms energy: -189.756848 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -58.437 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -633.934867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.934867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.982602 (E_RNA) where: Base-Base interactions energy: -454.606 where: short stacking energy: -188.524 Base-Backbone interact. energy: -0.065 local terms energy: -179.311677 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -58.428 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -576.448030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.448030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.934430 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -167.092 Base-Backbone interact. energy: -0.304 local terms energy: -166.932818 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -626.823476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.823476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.082810 (E_RNA) where: Base-Base interactions energy: -438.835 where: short stacking energy: -171.729 Base-Backbone interact. energy: 0.468 local terms energy: -188.715415 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -585.556520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.556520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.161983 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -162.994 Base-Backbone interact. energy: -0.245 local terms energy: -168.847552 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -35.424 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -547.426980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.426980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.166809 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.186 local terms energy: -170.906243 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -707.410910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.410910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.567725 (E_RNA) where: Base-Base interactions energy: -490.168 where: short stacking energy: -203.870 Base-Backbone interact. energy: -0.593 local terms energy: -216.807201 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -713.245930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.245930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.474509 (E_RNA) where: Base-Base interactions energy: -502.014 where: short stacking energy: -226.558 Base-Backbone interact. energy: -0.045 local terms energy: -211.415461 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -67.454 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -687.628465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.628465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.065419 (E_RNA) where: Base-Base interactions energy: -480.653 where: short stacking energy: -205.106 Base-Backbone interact. energy: -0.006 local terms energy: -207.406459 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -63.035 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -663.186139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.186139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.059551 (E_RNA) where: Base-Base interactions energy: -469.635 where: short stacking energy: -194.520 Base-Backbone interact. energy: -0.040 local terms energy: -194.384793 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -57.386 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -660.478480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.478480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.612814 (E_RNA) where: Base-Base interactions energy: -466.057 where: short stacking energy: -204.167 Base-Backbone interact. energy: 1.577 local terms energy: -196.132761 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -629.725562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.725562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.190930 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -188.081 Base-Backbone interact. energy: -0.024 local terms energy: -189.835871 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -56.746 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -656.000867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.000867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.332034 (E_RNA) where: Base-Base interactions energy: -458.932 where: short stacking energy: -194.776 Base-Backbone interact. energy: -0.132 local terms energy: -197.267978 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -58.730 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -567.200448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.200448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.057709 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.095 local terms energy: -161.560246 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -573.503179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.219897 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.746 local terms energy: -163.485759 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -571.082007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527527 (E_RNA) where: Base-Base interactions energy: -409.606 where: short stacking energy: -165.470 Base-Backbone interact. energy: -0.511 local terms energy: -161.410594 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -708.888558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.888558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.979545 (E_RNA) where: Base-Base interactions energy: -491.289 where: short stacking energy: -210.476 Base-Backbone interact. energy: 1.403 local terms energy: -219.094205 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -694.932879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.932879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.208357 (E_RNA) where: Base-Base interactions energy: -481.461 where: short stacking energy: -208.277 Base-Backbone interact. energy: -0.029 local terms energy: -213.718646 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -692.229715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.229715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.672104 (E_RNA) where: Base-Base interactions energy: -481.017 where: short stacking energy: -195.320 Base-Backbone interact. energy: -0.306 local terms energy: -211.348791 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -62.406 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -655.149170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.149170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.422679 (E_RNA) where: Base-Base interactions energy: -456.634 where: short stacking energy: -194.164 Base-Backbone interact. energy: -0.017 local terms energy: -198.771401 where: bonds (distance) C4'-P energy: -37.144 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -648.323489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.323489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.529846 (E_RNA) where: Base-Base interactions energy: -462.371 where: short stacking energy: -198.541 Base-Backbone interact. energy: -0.425 local terms energy: -185.733618 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -58.424 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -638.776843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.776843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.565773 (E_RNA) where: Base-Base interactions energy: -456.409 where: short stacking energy: -189.324 Base-Backbone interact. energy: -0.064 local terms energy: -183.093266 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -628.163118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.163118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.374422 (E_RNA) where: Base-Base interactions energy: -443.177 where: short stacking energy: -192.202 Base-Backbone interact. energy: 0.093 local terms energy: -185.290845 where: bonds (distance) C4'-P energy: -39.584 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -616.075770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.075770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.478841 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -174.241 Base-Backbone interact. energy: -1.432 local terms energy: -172.936309 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -551.583593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.583593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.992410 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.290 local terms energy: -152.649653 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -576.311886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.311886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.646949 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -163.284 Base-Backbone interact. energy: -1.015 local terms energy: -172.176232 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -712.691159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.691159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.921720 (E_RNA) where: Base-Base interactions energy: -493.754 where: short stacking energy: -208.068 Base-Backbone interact. energy: -0.394 local terms energy: -218.773359 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -66.433 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -696.403838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.403838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.604532 (E_RNA) where: Base-Base interactions energy: -494.308 where: short stacking energy: -203.219 Base-Backbone interact. energy: -0.099 local terms energy: -202.197993 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -672.208929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.208929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.534465 (E_RNA) where: Base-Base interactions energy: -477.557 where: short stacking energy: -203.726 Base-Backbone interact. energy: -0.849 local terms energy: -194.127890 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -669.022896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.022896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.187320 (E_RNA) where: Base-Base interactions energy: -481.550 where: short stacking energy: -203.366 Base-Backbone interact. energy: -0.075 local terms energy: -187.562243 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -653.066617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.066617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.746629 (E_RNA) where: Base-Base interactions energy: -449.105 where: short stacking energy: -189.111 Base-Backbone interact. energy: -0.656 local terms energy: -203.985847 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -58.209 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -660.182197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.182197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.620029 (E_RNA) where: Base-Base interactions energy: -460.493 where: short stacking energy: -194.075 Base-Backbone interact. energy: -0.012 local terms energy: -200.114844 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -61.173 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -620.763925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.763925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.453072 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -175.456 Base-Backbone interact. energy: -0.387 local terms energy: -196.253764 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -53.165 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -598.361999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.361999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.210508 (E_RNA) where: Base-Base interactions energy: -435.777 where: short stacking energy: -168.352 Base-Backbone interact. energy: 0.299 local terms energy: -164.732657 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -563.482599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.811805 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.250 local terms energy: -155.008791 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -533.307809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.307809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512694 (E_RNA) where: Base-Base interactions energy: -383.981 where: short stacking energy: -149.689 Base-Backbone interact. energy: 0.956 local terms energy: -150.487627 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -713.155161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.155161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.363365 (E_RNA) where: Base-Base interactions energy: -505.622 where: short stacking energy: -208.780 Base-Backbone interact. energy: -2.060 local terms energy: -205.680588 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -28.475 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -706.081646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.081646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.638495 (E_RNA) where: Base-Base interactions energy: -503.135 where: short stacking energy: -223.075 Base-Backbone interact. energy: -0.286 local terms energy: -203.218354 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -677.935651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.935651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.542631 (E_RNA) where: Base-Base interactions energy: -487.453 where: short stacking energy: -206.770 Base-Backbone interact. energy: -0.244 local terms energy: -191.846036 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -673.090213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.090213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.438512 (E_RNA) where: Base-Base interactions energy: -467.150 where: short stacking energy: -201.674 Base-Backbone interact. energy: -0.241 local terms energy: -206.047243 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -640.234952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.234952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.756249 (E_RNA) where: Base-Base interactions energy: -446.385 where: short stacking energy: -176.880 Base-Backbone interact. energy: -0.105 local terms energy: -194.266194 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -56.174 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -643.421977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.421977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.167116 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -182.163 Base-Backbone interact. energy: -0.110 local terms energy: -213.550770 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -45.195 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -61.810 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -631.608892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.608892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.447988 (E_RNA) where: Base-Base interactions energy: -453.541 where: short stacking energy: -190.546 Base-Backbone interact. energy: -0.559 local terms energy: -178.348912 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -59.057 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -611.343821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.343821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.759829 (E_RNA) where: Base-Base interactions energy: -437.535 where: short stacking energy: -177.966 Base-Backbone interact. energy: -0.148 local terms energy: -174.076976 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -585.616491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.616491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219395 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.130 local terms energy: -166.791677 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -526.880696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.880696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.806510 (E_RNA) where: Base-Base interactions energy: -365.754 where: short stacking energy: -148.384 Base-Backbone interact. energy: -0.823 local terms energy: -161.229713 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -45.033 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -703.113638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.113638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.348693 (E_RNA) where: Base-Base interactions energy: -488.304 where: short stacking energy: -195.955 Base-Backbone interact. energy: -0.100 local terms energy: -214.945400 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -64.220 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -687.917018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.917018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.353560 (E_RNA) where: Base-Base interactions energy: -476.217 where: short stacking energy: -202.553 Base-Backbone interact. energy: -0.027 local terms energy: -212.109296 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -65.213 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -681.834108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.834108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.154132 (E_RNA) where: Base-Base interactions energy: -469.437 where: short stacking energy: -193.468 Base-Backbone interact. energy: -0.832 local terms energy: -213.885963 where: bonds (distance) C4'-P energy: -40.976 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -66.429 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -665.181948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.181948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.459366 (E_RNA) where: Base-Base interactions energy: -460.363 where: short stacking energy: -189.283 Base-Backbone interact. energy: -0.147 local terms energy: -204.949154 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -56.165 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -663.073640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.073640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.357191 (E_RNA) where: Base-Base interactions energy: -469.837 where: short stacking energy: -203.897 Base-Backbone interact. energy: -0.170 local terms energy: -193.349981 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -63.657 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -652.637291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.637291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.786294 (E_RNA) where: Base-Base interactions energy: -453.875 where: short stacking energy: -188.522 Base-Backbone interact. energy: 0.742 local terms energy: -199.653816 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -632.202398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.202398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.764760 (E_RNA) where: Base-Base interactions energy: -443.598 where: short stacking energy: -187.193 Base-Backbone interact. energy: 1.815 local terms energy: -190.981517 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -58.289 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -608.512585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.512585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.061307 (E_RNA) where: Base-Base interactions energy: -449.962 where: short stacking energy: -182.460 Base-Backbone interact. energy: -0.353 local terms energy: -158.745949 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -597.486529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.486529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.793079 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -181.327 Base-Backbone interact. energy: -0.130 local terms energy: -175.430858 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -527.321571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.321571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.212896 (E_RNA) where: Base-Base interactions energy: -380.111 where: short stacking energy: -144.961 Base-Backbone interact. energy: -1.070 local terms energy: -147.032062 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -700.618373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.618373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.927489 (E_RNA) where: Base-Base interactions energy: -495.858 where: short stacking energy: -205.540 Base-Backbone interact. energy: -0.537 local terms energy: -204.531805 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -66.068 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -697.968725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.968725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.228486 (E_RNA) where: Base-Base interactions energy: -483.358 where: short stacking energy: -205.078 Base-Backbone interact. energy: -0.002 local terms energy: -214.868696 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -63.646 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -679.432897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.432897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.833835 (E_RNA) where: Base-Base interactions energy: -476.844 where: short stacking energy: -194.633 Base-Backbone interact. energy: -0.321 local terms energy: -202.668681 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -677.505125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.505125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.560633 (E_RNA) where: Base-Base interactions energy: -480.235 where: short stacking energy: -195.262 Base-Backbone interact. energy: -0.119 local terms energy: -198.206483 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -56.638 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -659.077459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.077459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.571368 (E_RNA) where: Base-Base interactions energy: -446.344 where: short stacking energy: -193.739 Base-Backbone interact. energy: -0.138 local terms energy: -213.089669 where: bonds (distance) C4'-P energy: -40.199 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -28.995 tors. eta vs tors. theta energy: -60.117 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -649.090132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.090132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.958570 (E_RNA) where: Base-Base interactions energy: -460.179 where: short stacking energy: -198.864 Base-Backbone interact. energy: -0.895 local terms energy: -188.884180 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -632.988168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.988168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.169648 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -179.949 Base-Backbone interact. energy: -0.046 local terms energy: -187.176810 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -599.231617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.852097 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -173.424 Base-Backbone interact. energy: 0.529 local terms energy: -172.957522 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -37.533 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -594.115275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.817191 (E_RNA) where: Base-Base interactions energy: -438.615 where: short stacking energy: -184.313 Base-Backbone interact. energy: -0.448 local terms energy: -155.754467 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -569.567323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.845618 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.492 local terms energy: -168.448501 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -711.489037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.489037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.754555 (E_RNA) where: Base-Base interactions energy: -499.915 where: short stacking energy: -206.191 Base-Backbone interact. energy: 0.350 local terms energy: -212.189137 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -693.588804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.588804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.333059 (E_RNA) where: Base-Base interactions energy: -478.519 where: short stacking energy: -199.105 Base-Backbone interact. energy: 0.581 local terms energy: -216.395256 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -681.012211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.012211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.195002 (E_RNA) where: Base-Base interactions energy: -470.313 where: short stacking energy: -194.068 Base-Backbone interact. energy: -0.008 local terms energy: -210.873418 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -34.062 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -669.538445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.538445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.656381 (E_RNA) where: Base-Base interactions energy: -484.014 where: short stacking energy: -215.242 Base-Backbone interact. energy: -0.004 local terms energy: -185.638383 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -40.100 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -640.404581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.404581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.003482 (E_RNA) where: Base-Base interactions energy: -450.851 where: short stacking energy: -181.962 Base-Backbone interact. energy: -0.706 local terms energy: -189.446797 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -642.611311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.611311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.454036 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -178.623 Base-Backbone interact. energy: -0.487 local terms energy: -199.403688 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -44.855 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -639.297629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.297629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.871769 (E_RNA) where: Base-Base interactions energy: -447.122 where: short stacking energy: -183.159 Base-Backbone interact. energy: -0.746 local terms energy: -192.003693 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -55.806 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -605.147337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.147337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.455357 (E_RNA) where: Base-Base interactions energy: -438.360 where: short stacking energy: -170.697 Base-Backbone interact. energy: -0.247 local terms energy: -166.849173 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -52.305 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -580.108996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.108996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818660 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.595 local terms energy: -175.814282 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -53.548 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -546.506299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.117511 (E_RNA) where: Base-Base interactions energy: -389.800 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.214 local terms energy: -157.103370 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -714.754048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.754048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.959735 (E_RNA) where: Base-Base interactions energy: -494.466 where: short stacking energy: -207.159 Base-Backbone interact. energy: 0.099 local terms energy: -220.593541 where: bonds (distance) C4'-P energy: -38.594 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -69.598 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -691.193581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.193581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.826446 (E_RNA) where: Base-Base interactions energy: -487.662 where: short stacking energy: -209.678 Base-Backbone interact. energy: 0.290 local terms energy: -204.454379 where: bonds (distance) C4'-P energy: -35.453 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -682.078919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.078919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.411112 (E_RNA) where: Base-Base interactions energy: -478.337 where: short stacking energy: -207.413 Base-Backbone interact. energy: 0.181 local terms energy: -204.254424 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -662.608778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.608778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.892085 (E_RNA) where: Base-Base interactions energy: -472.144 where: short stacking energy: -185.040 Base-Backbone interact. energy: -0.793 local terms energy: -189.954996 where: bonds (distance) C4'-P energy: -40.202 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -635.362117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.362117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.638814 (E_RNA) where: Base-Base interactions energy: -457.359 where: short stacking energy: -185.570 Base-Backbone interact. energy: 0.017 local terms energy: -178.296907 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -53.771 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -617.943577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.943577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.332498 (E_RNA) where: Base-Base interactions energy: -443.890 where: short stacking energy: -175.511 Base-Backbone interact. energy: -0.124 local terms energy: -174.318493 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -620.826252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.826252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.215171 (E_RNA) where: Base-Base interactions energy: -450.073 where: short stacking energy: -180.763 Base-Backbone interact. energy: -0.198 local terms energy: -170.944615 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -587.945184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.945184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304001 (E_RNA) where: Base-Base interactions energy: -421.064 where: short stacking energy: -160.858 Base-Backbone interact. energy: -0.212 local terms energy: -167.028178 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -611.921159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.921159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.857300 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -182.186 Base-Backbone interact. energy: -0.707 local terms energy: -170.058584 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -54.686 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -560.482618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.482618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.366353 (E_RNA) where: Base-Base interactions energy: -401.810 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.101 local terms energy: -161.455142 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -717.022674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.022674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.178192 (E_RNA) where: Base-Base interactions energy: -495.847 where: short stacking energy: -214.147 Base-Backbone interact. energy: 0.447 local terms energy: -221.778658 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -67.658 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -693.908793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.908793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.282200 (E_RNA) where: Base-Base interactions energy: -491.220 where: short stacking energy: -205.750 Base-Backbone interact. energy: 0.468 local terms energy: -203.529774 where: bonds (distance) C4'-P energy: -40.300 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -42.298 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -677.596211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.596211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.080164 (E_RNA) where: Base-Base interactions energy: -475.765 where: short stacking energy: -200.496 Base-Backbone interact. energy: -0.036 local terms energy: -202.279248 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -63.044 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -678.074085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.074085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.366515 (E_RNA) where: Base-Base interactions energy: -473.513 where: short stacking energy: -201.658 Base-Backbone interact. energy: -1.145 local terms energy: -203.707862 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -61.931 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -635.167872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.167872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.363300 (E_RNA) where: Base-Base interactions energy: -461.097 where: short stacking energy: -191.486 Base-Backbone interact. energy: -0.430 local terms energy: -173.836084 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -640.601605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.601605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.064544 (E_RNA) where: Base-Base interactions energy: -456.384 where: short stacking energy: -180.128 Base-Backbone interact. energy: -0.127 local terms energy: -184.553670 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -627.652889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.652889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.181673 (E_RNA) where: Base-Base interactions energy: -443.928 where: short stacking energy: -176.654 Base-Backbone interact. energy: 0.990 local terms energy: -185.243634 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -54.155 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -593.045293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.045293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340827 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -171.995 Base-Backbone interact. energy: -0.487 local terms energy: -172.598300 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -56.619 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -605.015438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.015438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.240258 (E_RNA) where: Base-Base interactions energy: -429.341 where: short stacking energy: -174.313 Base-Backbone interact. energy: -0.191 local terms energy: -175.707830 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -567.424464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.424464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309157 (E_RNA) where: Base-Base interactions energy: -402.501 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.105 local terms energy: -165.703678 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -703.694825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.694825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.814849 (E_RNA) where: Base-Base interactions energy: -491.574 where: short stacking energy: -204.721 Base-Backbone interact. energy: -0.008 local terms energy: -212.233100 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -41.513 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -704.464519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.464519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.879821 (E_RNA) where: Base-Base interactions energy: -494.658 where: short stacking energy: -217.688 Base-Backbone interact. energy: -0.227 local terms energy: -209.995673 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -66.507 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -678.837335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.837335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.968106 (E_RNA) where: Base-Base interactions energy: -478.133 where: short stacking energy: -191.874 Base-Backbone interact. energy: 1.707 local terms energy: -202.541598 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -654.032150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.032150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.216975 (E_RNA) where: Base-Base interactions energy: -461.434 where: short stacking energy: -188.854 Base-Backbone interact. energy: 1.466 local terms energy: -194.249092 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -37.232 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -662.229689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.229689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.550074 (E_RNA) where: Base-Base interactions energy: -467.035 where: short stacking energy: -194.931 Base-Backbone interact. energy: -0.134 local terms energy: -195.380823 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -37.545 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -61.854 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -654.737349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.737349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.812346 (E_RNA) where: Base-Base interactions energy: -461.870 where: short stacking energy: -190.455 Base-Backbone interact. energy: -0.397 local terms energy: -193.545494 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -60.353 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -616.035418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.035418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.170332 (E_RNA) where: Base-Base interactions energy: -438.138 where: short stacking energy: -170.088 Base-Backbone interact. energy: -0.114 local terms energy: -178.918742 where: bonds (distance) C4'-P energy: -34.134 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -53.241 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -607.994167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.994167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.610794 (E_RNA) where: Base-Base interactions energy: -424.430 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.297 local terms energy: -183.883668 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -559.797224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.627301 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.108 local terms energy: -166.836924 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -541.225944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.225944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.331919 (E_RNA) where: Base-Base interactions energy: -394.151 where: short stacking energy: -147.090 Base-Backbone interact. energy: 0.897 local terms energy: -149.077324 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -710.311622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.311622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.860915 (E_RNA) where: Base-Base interactions energy: -489.438 where: short stacking energy: -214.620 Base-Backbone interact. energy: -0.872 local terms energy: -220.550184 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -66.443 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -688.131384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.131384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.877027 (E_RNA) where: Base-Base interactions energy: -482.288 where: short stacking energy: -200.571 Base-Backbone interact. energy: -0.077 local terms energy: -206.512271 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -33.491 tors. eta vs tors. theta energy: -61.249 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -681.562374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.562374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.045417 (E_RNA) where: Base-Base interactions energy: -476.942 where: short stacking energy: -201.845 Base-Backbone interact. energy: 0.581 local terms energy: -205.684844 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -63.197 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -663.247963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.247963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.835056 (E_RNA) where: Base-Base interactions energy: -462.825 where: short stacking energy: -198.478 Base-Backbone interact. energy: -0.070 local terms energy: -200.939406 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -673.366349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.366349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.099260 (E_RNA) where: Base-Base interactions energy: -475.208 where: short stacking energy: -191.950 Base-Backbone interact. energy: -0.033 local terms energy: -199.858583 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -61.983 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -631.309503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.309503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.249658 (E_RNA) where: Base-Base interactions energy: -445.096 where: short stacking energy: -181.193 Base-Backbone interact. energy: -0.170 local terms energy: -186.983601 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -620.616710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.616710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.037521 (E_RNA) where: Base-Base interactions energy: -455.362 where: short stacking energy: -181.006 Base-Backbone interact. energy: -0.320 local terms energy: -165.354939 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -608.749215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.059462 (E_RNA) where: Base-Base interactions energy: -443.120 where: short stacking energy: -178.886 Base-Backbone interact. energy: -0.259 local terms energy: -165.681074 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -39.694 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -564.890647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.890647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.750713 (E_RNA) where: Base-Base interactions energy: -411.063 where: short stacking energy: -159.763 Base-Backbone interact. energy: 1.597 local terms energy: -156.284868 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -549.488550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.488550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.897309 (E_RNA) where: Base-Base interactions energy: -397.176 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.085 local terms energy: -152.636076 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -710.346279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.346279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.679705 (E_RNA) where: Base-Base interactions energy: -496.349 where: short stacking energy: -213.031 Base-Backbone interact. energy: -0.911 local terms energy: -213.419522 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -709.695922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.695922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.902513 (E_RNA) where: Base-Base interactions energy: -499.693 where: short stacking energy: -203.582 Base-Backbone interact. energy: -0.066 local terms energy: -210.143043 where: bonds (distance) C4'-P energy: -35.529 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -67.588 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -697.636545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.636545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.910544 (E_RNA) where: Base-Base interactions energy: -497.468 where: short stacking energy: -215.135 Base-Backbone interact. energy: -0.010 local terms energy: -200.432073 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -669.640974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.640974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.600720 (E_RNA) where: Base-Base interactions energy: -473.441 where: short stacking energy: -197.470 Base-Backbone interact. energy: -0.057 local terms energy: -197.103183 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -63.861 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -656.567034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.567034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.368872 (E_RNA) where: Base-Base interactions energy: -461.760 where: short stacking energy: -183.036 Base-Backbone interact. energy: -0.014 local terms energy: -195.594751 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -630.766558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.766558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.233585 (E_RNA) where: Base-Base interactions energy: -436.818 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.266 local terms energy: -194.150095 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -610.044988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.044988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.425974 (E_RNA) where: Base-Base interactions energy: -438.437 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.367 local terms energy: -171.621570 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -34.214 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -582.068745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.068745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.701923 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.606 local terms energy: -163.677124 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -593.822942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.822942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.151362 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.094 local terms energy: -170.859112 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -563.368903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.368903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.930860 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -160.184 Base-Backbone interact. energy: -0.596 local terms energy: -166.126088 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -707.814380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.814380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.077600 (E_RNA) where: Base-Base interactions energy: -496.125 where: short stacking energy: -202.686 Base-Backbone interact. energy: -0.154 local terms energy: -211.798422 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -63.364 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -704.003896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.003896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.534701 (E_RNA) where: Base-Base interactions energy: -502.247 where: short stacking energy: -208.778 Base-Backbone interact. energy: 0.527 local terms energy: -202.814441 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -63.720 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -678.745105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.745105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.871417 (E_RNA) where: Base-Base interactions energy: -486.600 where: short stacking energy: -199.669 Base-Backbone interact. energy: 0.225 local terms energy: -192.496147 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -678.827055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.827055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.026907 (E_RNA) where: Base-Base interactions energy: -468.630 where: short stacking energy: -198.434 Base-Backbone interact. energy: -0.283 local terms energy: -210.113988 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -61.158 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -649.465076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.465076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.666719 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -181.395 Base-Backbone interact. energy: -0.007 local terms energy: -209.782567 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -634.208602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.208602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.693321 (E_RNA) where: Base-Base interactions energy: -445.435 where: short stacking energy: -180.858 Base-Backbone interact. energy: -0.064 local terms energy: -189.195109 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -57.279 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -626.815157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.815157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.861210 (E_RNA) where: Base-Base interactions energy: -433.832 where: short stacking energy: -185.236 Base-Backbone interact. energy: -0.090 local terms energy: -192.939631 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -37.804 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -602.122641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.122641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.424192 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -174.355 Base-Backbone interact. energy: 1.488 local terms energy: -177.737121 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -601.306854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.642592 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -173.244 Base-Backbone interact. energy: 2.768 local terms energy: -178.690977 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -564.517131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.517131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.696044 (E_RNA) where: Base-Base interactions energy: -412.424 where: short stacking energy: -151.021 Base-Backbone interact. energy: 1.385 local terms energy: -155.656922 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -713.096623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.096623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.206857 (E_RNA) where: Base-Base interactions energy: -499.192 where: short stacking energy: -211.408 Base-Backbone interact. energy: -0.391 local terms energy: -213.624464 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -65.125 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -702.855335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.855335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.098335 (E_RNA) where: Base-Base interactions energy: -491.801 where: short stacking energy: -212.538 Base-Backbone interact. energy: -0.363 local terms energy: -210.934430 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -704.207940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.207940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.169733 (E_RNA) where: Base-Base interactions energy: -492.693 where: short stacking energy: -211.025 Base-Backbone interact. energy: -0.002 local terms energy: -213.474784 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -684.669855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.669855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.250604 (E_RNA) where: Base-Base interactions energy: -486.738 where: short stacking energy: -200.190 Base-Backbone interact. energy: -0.133 local terms energy: -198.379511 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -61.747 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -645.439608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.439608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.162550 (E_RNA) where: Base-Base interactions energy: -455.655 where: short stacking energy: -176.389 Base-Backbone interact. energy: 0.509 local terms energy: -191.016158 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -57.375 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -616.026597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.026597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.404514 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -167.088 Base-Backbone interact. energy: 1.263 local terms energy: -186.606670 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -624.216358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.216358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.577925 (E_RNA) where: Base-Base interactions energy: -448.211 where: short stacking energy: -185.328 Base-Backbone interact. energy: -0.119 local terms energy: -176.248338 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -59.106 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -597.261811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.261811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.991267 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -178.522 Base-Backbone interact. energy: -0.339 local terms energy: -179.787858 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -38.528 flat angles C4'-P-C4' energy: -36.985 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -579.002331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.002331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.328101 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.152 local terms energy: -163.729700 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -570.010470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.010470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206310 (E_RNA) where: Base-Base interactions energy: -394.594 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.174 local terms energy: -176.439119 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -700.153676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.153676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.747781 (E_RNA) where: Base-Base interactions energy: -494.140 where: short stacking energy: -219.727 Base-Backbone interact. energy: -0.003 local terms energy: -206.604652 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -67.261 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -703.534601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.534601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.964663 (E_RNA) where: Base-Base interactions energy: -486.415 where: short stacking energy: -214.694 Base-Backbone interact. energy: -0.126 local terms energy: -217.424007 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -65.887 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -698.512710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.512710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.877944 (E_RNA) where: Base-Base interactions energy: -489.546 where: short stacking energy: -208.445 Base-Backbone interact. energy: -0.574 local terms energy: -208.758632 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -66.215 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -673.409589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.409589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.957311 (E_RNA) where: Base-Base interactions energy: -478.851 where: short stacking energy: -193.721 Base-Backbone interact. energy: -1.419 local terms energy: -194.687165 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -658.360905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.360905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.467714 (E_RNA) where: Base-Base interactions energy: -478.352 where: short stacking energy: -186.330 Base-Backbone interact. energy: -0.147 local terms energy: -179.969118 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -643.846598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.846598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.335048 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -182.667 Base-Backbone interact. energy: -0.610 local terms energy: -193.055374 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -613.808104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.808104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.283141 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -178.377 Base-Backbone interact. energy: -0.102 local terms energy: -181.244028 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -55.875 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -609.262918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.262918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.098489 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -172.336 Base-Backbone interact. energy: -1.553 local terms energy: -176.398451 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -586.255857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.255857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.746558 (E_RNA) where: Base-Base interactions energy: -426.074 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.114 local terms energy: -160.558421 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -570.268394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.268394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.641830 (E_RNA) where: Base-Base interactions energy: -408.713 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.160 local terms energy: -161.768670 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -705.376429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.376429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.581972 (E_RNA) where: Base-Base interactions energy: -494.506 where: short stacking energy: -216.269 Base-Backbone interact. energy: 0.085 local terms energy: -211.161354 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -66.302 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -699.757339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.757339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.980162 (E_RNA) where: Base-Base interactions energy: -491.043 where: short stacking energy: -200.634 Base-Backbone interact. energy: -0.005 local terms energy: -208.931911 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -688.549136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.549136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.754316 (E_RNA) where: Base-Base interactions energy: -481.092 where: short stacking energy: -204.403 Base-Backbone interact. energy: -0.459 local terms energy: -207.203757 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -63.165 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -670.855373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.855373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.229133 (E_RNA) where: Base-Base interactions energy: -482.791 where: short stacking energy: -198.743 Base-Backbone interact. energy: 0.230 local terms energy: -188.668246 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -61.045 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -639.946557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.946557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.608279 (E_RNA) where: Base-Base interactions energy: -455.477 where: short stacking energy: -187.345 Base-Backbone interact. energy: -0.094 local terms energy: -185.037181 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -657.707758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.707758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.936877 (E_RNA) where: Base-Base interactions energy: -455.294 where: short stacking energy: -202.894 Base-Backbone interact. energy: -0.694 local terms energy: -201.948625 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -61.653 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -622.897994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.897994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.247693 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -180.008 Base-Backbone interact. energy: -0.544 local terms energy: -178.954257 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -53.733 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -581.530604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703317 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.158 local terms energy: -185.902220 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -635.914940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.914940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.208187 (E_RNA) where: Base-Base interactions energy: -446.812 where: short stacking energy: -197.787 Base-Backbone interact. energy: -0.200 local terms energy: -189.196206 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -57.912 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -569.629038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.629038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.823981 (E_RNA) where: Base-Base interactions energy: -406.239 where: short stacking energy: -173.849 Base-Backbone interact. energy: -0.155 local terms energy: -163.429566 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -55.266 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -701.671100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.671100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.741405 (E_RNA) where: Base-Base interactions energy: -489.368 where: short stacking energy: -197.653 Base-Backbone interact. energy: -0.009 local terms energy: -212.365074 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -58.973 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -693.197516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.197516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.380042 (E_RNA) where: Base-Base interactions energy: -487.318 where: short stacking energy: -203.710 Base-Backbone interact. energy: -0.040 local terms energy: -206.021224 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -62.484 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -681.778881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.778881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.100480 (E_RNA) where: Base-Base interactions energy: -476.181 where: short stacking energy: -192.534 Base-Backbone interact. energy: -0.407 local terms energy: -205.512718 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -58.968 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -672.669242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.669242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.843947 (E_RNA) where: Base-Base interactions energy: -472.353 where: short stacking energy: -197.088 Base-Backbone interact. energy: -0.286 local terms energy: -200.205121 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -59.680 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -661.475518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.475518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.731742 (E_RNA) where: Base-Base interactions energy: -469.951 where: short stacking energy: -190.684 Base-Backbone interact. energy: -0.967 local terms energy: -190.813677 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -638.492029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.492029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.868013 (E_RNA) where: Base-Base interactions energy: -445.492 where: short stacking energy: -188.071 Base-Backbone interact. energy: -0.002 local terms energy: -193.374702 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -623.927898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.927898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.155669 (E_RNA) where: Base-Base interactions energy: -441.776 where: short stacking energy: -185.193 Base-Backbone interact. energy: -0.200 local terms energy: -182.179396 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -60.540 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -568.286552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.286552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700385 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -161.893 Base-Backbone interact. energy: 1.135 local terms energy: -155.860440 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -596.756495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.756495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479163 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -178.772 Base-Backbone interact. energy: 1.680 local terms energy: -174.046974 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -571.917051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.619476 (E_RNA) where: Base-Base interactions energy: -396.402 where: short stacking energy: -160.110 Base-Backbone interact. energy: -1.356 local terms energy: -174.861129 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -713.023812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.023812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.635600 (E_RNA) where: Base-Base interactions energy: -499.775 where: short stacking energy: -202.150 Base-Backbone interact. energy: -0.167 local terms energy: -213.693452 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -61.783 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -704.065882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.065882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.394417 (E_RNA) where: Base-Base interactions energy: -489.349 where: short stacking energy: -201.327 Base-Backbone interact. energy: -0.299 local terms energy: -214.746109 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -64.964 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -685.713704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.713704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.219761 (E_RNA) where: Base-Base interactions energy: -480.826 where: short stacking energy: -203.736 Base-Backbone interact. energy: -0.176 local terms energy: -205.217565 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -670.851702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.851702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.165585 (E_RNA) where: Base-Base interactions energy: -464.352 where: short stacking energy: -195.178 Base-Backbone interact. energy: -0.283 local terms energy: -206.530289 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -36.537 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -654.114200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.114200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.577467 (E_RNA) where: Base-Base interactions energy: -458.898 where: short stacking energy: -182.654 Base-Backbone interact. energy: -0.011 local terms energy: -195.668162 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -662.774992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.774992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.399062 (E_RNA) where: Base-Base interactions energy: -472.284 where: short stacking energy: -205.794 Base-Backbone interact. energy: -2.047 local terms energy: -189.067524 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -66.481 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -630.436376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.436376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.938583 (E_RNA) where: Base-Base interactions energy: -447.544 where: short stacking energy: -186.711 Base-Backbone interact. energy: -0.337 local terms energy: -183.057482 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -33.302 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -585.110379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.110379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852450 (E_RNA) where: Base-Base interactions energy: -400.929 where: short stacking energy: -164.941 Base-Backbone interact. energy: 0.396 local terms energy: -185.318782 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -560.769374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.769374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.404214 (E_RNA) where: Base-Base interactions energy: -415.169 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.067 local terms energy: -146.167790 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -555.218511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459180 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.446 local terms energy: -167.762378 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -709.600188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.600188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.334441 (E_RNA) where: Base-Base interactions energy: -481.272 where: short stacking energy: -210.359 Base-Backbone interact. energy: 0.102 local terms energy: -229.164323 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -70.696 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -693.357481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.357481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.328566 (E_RNA) where: Base-Base interactions energy: -494.219 where: short stacking energy: -207.796 Base-Backbone interact. energy: -0.548 local terms energy: -199.561534 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -684.612960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.612960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.273708 (E_RNA) where: Base-Base interactions energy: -488.053 where: short stacking energy: -204.133 Base-Backbone interact. energy: -0.121 local terms energy: -197.099879 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -62.545 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -677.615496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.615496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.959740 (E_RNA) where: Base-Base interactions energy: -467.536 where: short stacking energy: -201.096 Base-Backbone interact. energy: -0.025 local terms energy: -210.398722 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -65.816 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -647.159233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.159233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.952974 (E_RNA) where: Base-Base interactions energy: -465.289 where: short stacking energy: -189.408 Base-Backbone interact. energy: -0.107 local terms energy: -182.557100 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -648.309452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.309452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.615514 (E_RNA) where: Base-Base interactions energy: -462.260 where: short stacking energy: -192.776 Base-Backbone interact. energy: -0.253 local terms energy: -186.102368 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -61.188 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -645.235595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.235595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.519975 (E_RNA) where: Base-Base interactions energy: -447.058 where: short stacking energy: -186.398 Base-Backbone interact. energy: -0.013 local terms energy: -198.449468 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -564.248404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.306928 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -162.510 Base-Backbone interact. energy: 0.150 local terms energy: -161.782787 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -568.131878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.418037 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.635 local terms energy: -168.208234 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -550.560188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.560188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.122075 (E_RNA) where: Base-Base interactions energy: -400.960 where: short stacking energy: -160.092 Base-Backbone interact. energy: 0.546 local terms energy: -150.707613 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -709.104588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.104588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.607376 (E_RNA) where: Base-Base interactions energy: -488.832 where: short stacking energy: -208.821 Base-Backbone interact. energy: -2.172 local terms energy: -218.603518 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -69.092 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -705.284389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.284389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.397593 (E_RNA) where: Base-Base interactions energy: -477.950 where: short stacking energy: -201.514 Base-Backbone interact. energy: -0.057 local terms energy: -227.391028 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -66.538 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -691.794419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.794419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.008633 (E_RNA) where: Base-Base interactions energy: -486.654 where: short stacking energy: -207.171 Base-Backbone interact. energy: -0.241 local terms energy: -205.113663 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -60.983 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -678.559852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.559852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.491601 (E_RNA) where: Base-Base interactions energy: -483.065 where: short stacking energy: -189.144 Base-Backbone interact. energy: -0.045 local terms energy: -196.381224 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -58.088 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -655.605560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.605560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.810155 (E_RNA) where: Base-Base interactions energy: -466.956 where: short stacking energy: -191.900 Base-Backbone interact. energy: -0.035 local terms energy: -188.818344 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -46.460 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -658.445959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.445959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.707627 (E_RNA) where: Base-Base interactions energy: -476.551 where: short stacking energy: -210.086 Base-Backbone interact. energy: -0.035 local terms energy: -182.122008 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -63.311 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -623.509386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.509386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.224284 (E_RNA) where: Base-Base interactions energy: -442.000 where: short stacking energy: -178.409 Base-Backbone interact. energy: 0.244 local terms energy: -182.468058 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -554.927096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.927096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.593139 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.006 local terms energy: -154.185456 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -588.875300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.875300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017690 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.382 local terms energy: -169.407508 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -555.248564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.248564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.415846 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.167 local terms energy: -161.260953 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -716.218975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.218975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.558701 (E_RNA) where: Base-Base interactions energy: -496.801 where: short stacking energy: -207.667 Base-Backbone interact. energy: -0.036 local terms energy: -219.721240 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -63.920 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -693.686594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.686594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.909952 (E_RNA) where: Base-Base interactions energy: -481.302 where: short stacking energy: -203.281 Base-Backbone interact. energy: -0.036 local terms energy: -212.572486 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -675.808996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.808996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.105638 (E_RNA) where: Base-Base interactions energy: -471.129 where: short stacking energy: -188.198 Base-Backbone interact. energy: 0.056 local terms energy: -206.032859 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -669.888633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.888633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.078212 (E_RNA) where: Base-Base interactions energy: -465.555 where: short stacking energy: -194.346 Base-Backbone interact. energy: 0.153 local terms energy: -204.676592 where: bonds (distance) C4'-P energy: -34.957 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -651.048281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.048281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.292798 (E_RNA) where: Base-Base interactions energy: -459.153 where: short stacking energy: -176.780 Base-Backbone interact. energy: -0.102 local terms energy: -192.037626 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -38.977 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -56.868 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -642.795911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.795911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.378574 (E_RNA) where: Base-Base interactions energy: -453.715 where: short stacking energy: -195.075 Base-Backbone interact. energy: -0.439 local terms energy: -189.224172 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -39.034 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -633.661511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.661511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.907427 (E_RNA) where: Base-Base interactions energy: -462.369 where: short stacking energy: -184.849 Base-Backbone interact. energy: -0.200 local terms energy: -172.338343 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -55.879 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -586.218391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.218391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.902978 (E_RNA) where: Base-Base interactions energy: -417.253 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.399 local terms energy: -169.251110 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -561.425591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.425591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.532488 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -170.563 Base-Backbone interact. energy: -1.236 local terms energy: -151.279814 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -573.526366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.526366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786797 (E_RNA) where: Base-Base interactions energy: -420.921 where: short stacking energy: -169.250 Base-Backbone interact. energy: -0.367 local terms energy: -152.499217 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -707.621514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.621514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.886220 (E_RNA) where: Base-Base interactions energy: -483.752 where: short stacking energy: -210.058 Base-Backbone interact. energy: 0.699 local terms energy: -224.833595 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -41.018 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -70.593 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -685.051706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.051706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.341202 (E_RNA) where: Base-Base interactions energy: -475.236 where: short stacking energy: -201.145 Base-Backbone interact. energy: 1.043 local terms energy: -211.148064 where: bonds (distance) C4'-P energy: -39.133 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -685.269593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.269593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.524968 (E_RNA) where: Base-Base interactions energy: -470.707 where: short stacking energy: -197.321 Base-Backbone interact. energy: -0.396 local terms energy: -214.422235 where: bonds (distance) C4'-P energy: -39.101 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -665.332575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.332575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.843189 (E_RNA) where: Base-Base interactions energy: -470.369 where: short stacking energy: -191.586 Base-Backbone interact. energy: -0.110 local terms energy: -195.364399 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -58.339 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -659.337271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.337271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.691352 (E_RNA) where: Base-Base interactions energy: -457.800 where: short stacking energy: -201.484 Base-Backbone interact. energy: 0.667 local terms energy: -202.558733 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -649.708986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.708986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.403467 (E_RNA) where: Base-Base interactions energy: -451.577 where: short stacking energy: -182.869 Base-Backbone interact. energy: -0.721 local terms energy: -198.106211 where: bonds (distance) C4'-P energy: -38.554 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -57.419 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -632.952005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.952005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.210665 (E_RNA) where: Base-Base interactions energy: -447.316 where: short stacking energy: -186.558 Base-Backbone interact. energy: -0.171 local terms energy: -185.724251 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -579.521642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.521642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.124250 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.057 local terms energy: -164.614476 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -558.382600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.382600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.774531 (E_RNA) where: Base-Base interactions energy: -426.963 where: short stacking energy: -169.515 Base-Backbone interact. energy: 9.268 local terms energy: -141.080030 where: bonds (distance) C4'-P energy: -14.970 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -584.724271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.724271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926608 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -170.282 Base-Backbone interact. energy: -0.373 local terms energy: -162.864396 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -716.637153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.637153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.190652 (E_RNA) where: Base-Base interactions energy: -506.898 where: short stacking energy: -211.449 Base-Backbone interact. energy: -0.322 local terms energy: -209.970691 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -63.574 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -698.504115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.504115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.068884 (E_RNA) where: Base-Base interactions energy: -481.725 where: short stacking energy: -210.519 Base-Backbone interact. energy: -0.007 local terms energy: -217.336785 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -686.978982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.978982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.260649 (E_RNA) where: Base-Base interactions energy: -488.585 where: short stacking energy: -205.574 Base-Backbone interact. energy: -0.002 local terms energy: -198.674248 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -679.079302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.079302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.401637 (E_RNA) where: Base-Base interactions energy: -481.373 where: short stacking energy: -197.258 Base-Backbone interact. energy: -0.013 local terms energy: -198.014836 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -53.425 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -650.696739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.696739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.829184 (E_RNA) where: Base-Base interactions energy: -465.991 where: short stacking energy: -189.022 Base-Backbone interact. energy: -0.048 local terms energy: -184.789909 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -651.003613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.003613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.928708 (E_RNA) where: Base-Base interactions energy: -469.976 where: short stacking energy: -197.124 Base-Backbone interact. energy: -0.012 local terms energy: -181.940983 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -631.392792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.392792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.702686 (E_RNA) where: Base-Base interactions energy: -456.899 where: short stacking energy: -181.929 Base-Backbone interact. energy: -0.914 local terms energy: -173.889413 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -570.946766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.462417 (E_RNA) where: Base-Base interactions energy: -406.894 where: short stacking energy: -151.974 Base-Backbone interact. energy: 0.258 local terms energy: -164.826593 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -604.424563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.947539 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.087 local terms energy: -190.598424 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -574.685480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.685480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.608089 (E_RNA) where: Base-Base interactions energy: -399.251 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.283 local terms energy: -176.074247 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -706.533611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.533611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.119335 (E_RNA) where: Base-Base interactions energy: -494.837 where: short stacking energy: -206.506 Base-Backbone interact. energy: -0.005 local terms energy: -212.277264 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -35.979 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -687.918035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.918035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.079997 (E_RNA) where: Base-Base interactions energy: -483.728 where: short stacking energy: -204.948 Base-Backbone interact. energy: 0.176 local terms energy: -204.528234 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -40.182 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -61.652 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -660.751993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.751993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.989109 (E_RNA) where: Base-Base interactions energy: -460.562 where: short stacking energy: -186.681 Base-Backbone interact. energy: -0.210 local terms energy: -200.216654 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -56.664 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -662.747113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.747113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.958457 (E_RNA) where: Base-Base interactions energy: -465.532 where: short stacking energy: -193.634 Base-Backbone interact. energy: -0.631 local terms energy: -196.795358 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -58.219 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -643.302737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.302737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.640461 (E_RNA) where: Base-Base interactions energy: -450.002 where: short stacking energy: -192.682 Base-Backbone interact. energy: -0.084 local terms energy: -193.553617 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -41.722 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -55.627 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -655.356011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.356011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.619046 (E_RNA) where: Base-Base interactions energy: -456.082 where: short stacking energy: -196.509 Base-Backbone interact. energy: -0.026 local terms energy: -200.511261 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -62.479 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -629.252870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.252870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.678905 (E_RNA) where: Base-Base interactions energy: -453.307 where: short stacking energy: -181.560 Base-Backbone interact. energy: -0.261 local terms energy: -176.110080 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -615.473875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.473875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.818218 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -176.710 Base-Backbone interact. energy: -0.105 local terms energy: -179.544540 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -566.687392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.687392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.123742 (E_RNA) where: Base-Base interactions energy: -411.112 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.098 local terms energy: -156.913751 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -581.773564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.773564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335508 (E_RNA) where: Base-Base interactions energy: -407.566 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.800 local terms energy: -173.969687 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -704.315864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.315864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.539569 (E_RNA) where: Base-Base interactions energy: -487.431 where: short stacking energy: -215.225 Base-Backbone interact. energy: -0.008 local terms energy: -217.100532 where: bonds (distance) C4'-P energy: -35.553 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -68.237 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -689.927138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.927138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.203723 (E_RNA) where: Base-Base interactions energy: -493.292 where: short stacking energy: -202.671 Base-Backbone interact. energy: -0.151 local terms energy: -196.759871 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -63.421 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -673.155326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.155326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.931952 (E_RNA) where: Base-Base interactions energy: -474.871 where: short stacking energy: -181.695 Base-Backbone interact. energy: -0.965 local terms energy: -198.096420 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -55.546 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -671.570767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.570767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.701405 (E_RNA) where: Base-Base interactions energy: -472.951 where: short stacking energy: -201.113 Base-Backbone interact. energy: -0.057 local terms energy: -198.693304 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -35.482 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -635.640938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.640938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.914955 (E_RNA) where: Base-Base interactions energy: -446.145 where: short stacking energy: -191.221 Base-Backbone interact. energy: -0.083 local terms energy: -189.686790 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -637.381450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.381450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.272538 (E_RNA) where: Base-Base interactions energy: -445.279 where: short stacking energy: -187.561 Base-Backbone interact. energy: -0.836 local terms energy: -192.157001 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -34.213 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -632.289378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.289378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.137510 (E_RNA) where: Base-Base interactions energy: -451.944 where: short stacking energy: -186.979 Base-Backbone interact. energy: -0.078 local terms energy: -181.115758 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -606.313302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.313302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.513095 (E_RNA) where: Base-Base interactions energy: -427.503 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.221 local terms energy: -178.789525 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -541.865405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.865405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.353835 (E_RNA) where: Base-Base interactions energy: -378.484 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.939 local terms energy: -162.931261 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -535.070936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.070936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.616378 (E_RNA) where: Base-Base interactions energy: -385.639 where: short stacking energy: -144.215 Base-Backbone interact. energy: -0.077 local terms energy: -149.900310 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -713.665413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.665413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.188060 (E_RNA) where: Base-Base interactions energy: -492.349 where: short stacking energy: -208.708 Base-Backbone interact. energy: -0.009 local terms energy: -221.830215 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -45.923 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -63.731 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -694.853755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.853755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.101228 (E_RNA) where: Base-Base interactions energy: -477.821 where: short stacking energy: -207.234 Base-Backbone interact. energy: -0.223 local terms energy: -217.057187 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -675.471428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.471428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.633724 (E_RNA) where: Base-Base interactions energy: -476.569 where: short stacking energy: -201.684 Base-Backbone interact. energy: -1.990 local terms energy: -197.074823 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -60.783 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -675.447937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.447937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.757085 (E_RNA) where: Base-Base interactions energy: -474.375 where: short stacking energy: -195.329 Base-Backbone interact. energy: -0.196 local terms energy: -201.186540 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -656.400167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.400167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.805434 (E_RNA) where: Base-Base interactions energy: -470.101 where: short stacking energy: -194.004 Base-Backbone interact. energy: 2.437 local terms energy: -189.141582 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -625.744175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.744175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.857918 (E_RNA) where: Base-Base interactions energy: -436.901 where: short stacking energy: -182.703 Base-Backbone interact. energy: -0.254 local terms energy: -188.702917 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -633.672987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.672987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.840136 (E_RNA) where: Base-Base interactions energy: -449.773 where: short stacking energy: -184.202 Base-Backbone interact. energy: -0.181 local terms energy: -183.886089 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -597.823415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.823415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.224280 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.252 local terms energy: -175.409014 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -581.372655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.372655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.822137 (E_RNA) where: Base-Base interactions energy: -404.322 where: short stacking energy: -168.299 Base-Backbone interact. energy: 0.302 local terms energy: -177.801689 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -543.476881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.476881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.743355 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -149.477 Base-Backbone interact. energy: 0.410 local terms energy: -157.205053 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -709.694131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.694131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.721523 (E_RNA) where: Base-Base interactions energy: -486.965 where: short stacking energy: -197.480 Base-Backbone interact. energy: 0.054 local terms energy: -222.810597 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -696.246275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.246275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.760646 (E_RNA) where: Base-Base interactions energy: -482.613 where: short stacking energy: -208.913 Base-Backbone interact. energy: 0.144 local terms energy: -214.291471 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -691.946734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.946734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.460189 (E_RNA) where: Base-Base interactions energy: -495.181 where: short stacking energy: -202.971 Base-Backbone interact. energy: -0.008 local terms energy: -199.271218 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -689.753929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.753929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.098873 (E_RNA) where: Base-Base interactions energy: -479.786 where: short stacking energy: -196.133 Base-Backbone interact. energy: -0.100 local terms energy: -210.213577 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -62.474 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -667.369264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.369264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.571653 (E_RNA) where: Base-Base interactions energy: -473.481 where: short stacking energy: -192.606 Base-Backbone interact. energy: -0.859 local terms energy: -193.231710 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -59.405 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -622.529455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.529455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.910028 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -185.340 Base-Backbone interact. energy: 1.596 local terms energy: -197.294770 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -617.739077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.739077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.353185 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -175.407 Base-Backbone interact. energy: -0.149 local terms energy: -193.543128 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -57.555 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -597.704573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.704573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.737918 (E_RNA) where: Base-Base interactions energy: -422.107 where: short stacking energy: -164.085 Base-Backbone interact. energy: 0.304 local terms energy: -176.934784 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -55.965 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -591.512852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.512852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.760228 (E_RNA) where: Base-Base interactions energy: -412.541 where: short stacking energy: -163.300 Base-Backbone interact. energy: -0.073 local terms energy: -179.146444 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -33.703 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -53.593 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -515.330002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.330002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.174480 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.332 local terms energy: -145.158386 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -694.283013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.283013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.453993 (E_RNA) where: Base-Base interactions energy: -485.573 where: short stacking energy: -200.247 Base-Backbone interact. energy: -0.076 local terms energy: -208.804899 where: bonds (distance) C4'-P energy: -33.124 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -61.067 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -698.714504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.714504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.111974 (E_RNA) where: Base-Base interactions energy: -480.461 where: short stacking energy: -210.705 Base-Backbone interact. energy: 0.265 local terms energy: -218.916501 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -681.964954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.964954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.651071 (E_RNA) where: Base-Base interactions energy: -480.540 where: short stacking energy: -197.573 Base-Backbone interact. energy: -0.005 local terms energy: -202.105737 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -63.477 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -675.841922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.841922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.172158 (E_RNA) where: Base-Base interactions energy: -478.733 where: short stacking energy: -201.655 Base-Backbone interact. energy: -0.831 local terms energy: -196.607376 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -68.584 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -652.559972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.559972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.755121 (E_RNA) where: Base-Base interactions energy: -476.563 where: short stacking energy: -205.380 Base-Backbone interact. energy: -0.175 local terms energy: -176.016733 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -619.198032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.198032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.450462 (E_RNA) where: Base-Base interactions energy: -446.044 where: short stacking energy: -187.346 Base-Backbone interact. energy: -0.093 local terms energy: -173.313726 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -55.599 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -607.135809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.135809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.269876 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -179.872 Base-Backbone interact. energy: 0.213 local terms energy: -178.946758 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -54.552 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -598.295654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.295654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.715570 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -170.632 Base-Backbone interact. energy: 1.796 local terms energy: -183.073015 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -37.343 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -570.459532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.459532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.789520 (E_RNA) where: Base-Base interactions energy: -415.963 where: short stacking energy: -148.720 Base-Backbone interact. energy: 2.025 local terms energy: -156.851267 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -552.353809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.353809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.978621 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.217 local terms energy: -148.839263 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -715.857062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.857062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.664963 (E_RNA) where: Base-Base interactions energy: -497.618 where: short stacking energy: -194.081 Base-Backbone interact. energy: -1.209 local terms energy: -217.837706 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -60.760 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -686.079782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.079782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.192994 (E_RNA) where: Base-Base interactions energy: -480.796 where: short stacking energy: -203.468 Base-Backbone interact. energy: -0.160 local terms energy: -205.236870 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -60.338 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -687.550797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.550797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.893249 (E_RNA) where: Base-Base interactions energy: -484.231 where: short stacking energy: -204.399 Base-Backbone interact. energy: -0.019 local terms energy: -203.643255 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -60.253 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -677.190299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.190299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.637564 (E_RNA) where: Base-Base interactions energy: -475.282 where: short stacking energy: -207.276 Base-Backbone interact. energy: -0.294 local terms energy: -202.062120 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -650.896945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.896945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.579041 (E_RNA) where: Base-Base interactions energy: -451.517 where: short stacking energy: -178.367 Base-Backbone interact. energy: 1.804 local terms energy: -201.866267 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -57.949 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -611.746241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.746241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.324069 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -172.283 Base-Backbone interact. energy: 0.032 local terms energy: -188.442922 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -613.839268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.839268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.475987 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -181.153 Base-Backbone interact. energy: -0.093 local terms energy: -182.472825 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -597.796039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.796039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.279132 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.104 local terms energy: -177.641402 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -37.230 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -54.690 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -569.289402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.289402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223172 (E_RNA) where: Base-Base interactions energy: -407.958 where: short stacking energy: -159.564 Base-Backbone interact. energy: 0.102 local terms energy: -162.366763 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -34.610 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -542.066821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.066821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.849825 (E_RNA) where: Base-Base interactions energy: -401.784 where: short stacking energy: -155.331 Base-Backbone interact. energy: -1.011 local terms energy: -140.055325 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -714.837180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.837180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.366841 (E_RNA) where: Base-Base interactions energy: -505.101 where: short stacking energy: -198.505 Base-Backbone interact. energy: -0.421 local terms energy: -209.845698 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -37.263 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -63.254 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -695.710334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.710334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.723559 (E_RNA) where: Base-Base interactions energy: -487.025 where: short stacking energy: -203.975 Base-Backbone interact. energy: -0.481 local terms energy: -208.217019 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -63.915 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -694.483086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.483086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.957477 (E_RNA) where: Base-Base interactions energy: -483.400 where: short stacking energy: -210.947 Base-Backbone interact. energy: -0.004 local terms energy: -211.553829 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -661.458524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.458524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.672777 (E_RNA) where: Base-Base interactions energy: -479.175 where: short stacking energy: -196.875 Base-Backbone interact. energy: -0.430 local terms energy: -182.066869 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -39.359 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -650.614284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.614284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.863602 (E_RNA) where: Base-Base interactions energy: -460.051 where: short stacking energy: -186.542 Base-Backbone interact. energy: -1.001 local terms energy: -189.812157 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -36.343 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -56.472 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -621.578350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.578350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.160194 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -178.883 Base-Backbone interact. energy: 0.381 local terms energy: -189.287717 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -57.221 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -604.871723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.871723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.020157 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.286 local terms energy: -177.140417 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -558.382690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.382690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.871117 (E_RNA) where: Base-Base interactions energy: -393.155 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.374 local terms energy: -165.342147 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -546.102724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.102724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.993994 (E_RNA) where: Base-Base interactions energy: -381.647 where: short stacking energy: -148.583 Base-Backbone interact. energy: -1.967 local terms energy: -163.379666 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -522.547832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.547832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.722350 (E_RNA) where: Base-Base interactions energy: -369.279 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.233 local terms energy: -155.210675 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -712.985817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.985817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.152764 (E_RNA) where: Base-Base interactions energy: -492.896 where: short stacking energy: -213.001 Base-Backbone interact. energy: -0.263 local terms energy: -219.993158 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -68.850 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -699.557787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.557787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.226592 (E_RNA) where: Base-Base interactions energy: -494.559 where: short stacking energy: -197.385 Base-Backbone interact. energy: -0.069 local terms energy: -205.597855 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -688.463776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.463776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.968560 (E_RNA) where: Base-Base interactions energy: -479.056 where: short stacking energy: -198.867 Base-Backbone interact. energy: -0.042 local terms energy: -209.870785 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -662.246906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.246906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.565131 (E_RNA) where: Base-Base interactions energy: -465.140 where: short stacking energy: -202.185 Base-Backbone interact. energy: -0.139 local terms energy: -197.286542 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -649.032278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.032278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.711219 (E_RNA) where: Base-Base interactions energy: -457.493 where: short stacking energy: -175.975 Base-Backbone interact. energy: -0.360 local terms energy: -191.858589 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -54.709 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -651.339759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.339759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.756421 (E_RNA) where: Base-Base interactions energy: -455.959 where: short stacking energy: -186.146 Base-Backbone interact. energy: -0.168 local terms energy: -195.629366 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -37.273 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -60.188 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -603.592261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.592261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.836309 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -178.785 Base-Backbone interact. energy: -0.061 local terms energy: -169.291397 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -563.180844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658808 (E_RNA) where: Base-Base interactions energy: -409.747 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.176 local terms energy: -153.735471 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -577.394158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.394158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007128 (E_RNA) where: Base-Base interactions energy: -415.821 where: short stacking energy: -155.438 Base-Backbone interact. energy: -0.830 local terms energy: -161.355815 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -538.676354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.676354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.565202 (E_RNA) where: Base-Base interactions energy: -379.226 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.140 local terms energy: -161.198844 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -703.976175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.976175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.211636 (E_RNA) where: Base-Base interactions energy: -491.358 where: short stacking energy: -212.284 Base-Backbone interact. energy: -0.166 local terms energy: -212.687067 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -692.613327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.613327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.964706 (E_RNA) where: Base-Base interactions energy: -487.166 where: short stacking energy: -205.355 Base-Backbone interact. energy: -0.139 local terms energy: -205.658897 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -33.679 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -682.969030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.969030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.896428 (E_RNA) where: Base-Base interactions energy: -474.670 where: short stacking energy: -204.575 Base-Backbone interact. energy: -0.122 local terms energy: -209.103543 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -66.016 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -660.601617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.601617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.248024 (E_RNA) where: Base-Base interactions energy: -470.172 where: short stacking energy: -194.335 Base-Backbone interact. energy: -0.064 local terms energy: -191.011755 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -61.499 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -665.869974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.869974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.668218 (E_RNA) where: Base-Base interactions energy: -473.148 where: short stacking energy: -198.907 Base-Backbone interact. energy: -0.029 local terms energy: -193.491216 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -623.143203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.143203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.089517 (E_RNA) where: Base-Base interactions energy: -438.247 where: short stacking energy: -187.567 Base-Backbone interact. energy: -0.141 local terms energy: -185.702188 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -56.998 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -644.782803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.782803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.949179 (E_RNA) where: Base-Base interactions energy: -454.189 where: short stacking energy: -180.027 Base-Backbone interact. energy: -0.619 local terms energy: -190.140276 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -572.349219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.349219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741087 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -156.399 Base-Backbone interact. energy: -0.398 local terms energy: -176.178824 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -568.300331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.963554 (E_RNA) where: Base-Base interactions energy: -411.933 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.454 local terms energy: -156.576387 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -514.188056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.188056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585646 (E_RNA) where: Base-Base interactions energy: -376.123 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.779 local terms energy: -138.683670 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -711.120005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.120005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.529122 (E_RNA) where: Base-Base interactions energy: -501.314 where: short stacking energy: -198.051 Base-Backbone interact. energy: 0.006 local terms energy: -210.220712 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -692.678757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.678757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.160254 (E_RNA) where: Base-Base interactions energy: -482.465 where: short stacking energy: -202.148 Base-Backbone interact. energy: -0.361 local terms energy: -210.334455 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -61.970 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -686.925629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.925629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.084902 (E_RNA) where: Base-Base interactions energy: -471.177 where: short stacking energy: -192.574 Base-Backbone interact. energy: -1.024 local terms energy: -214.883789 where: bonds (distance) C4'-P energy: -41.882 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -667.871704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.871704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.336812 (E_RNA) where: Base-Base interactions energy: -470.485 where: short stacking energy: -189.982 Base-Backbone interact. energy: -0.368 local terms energy: -197.483083 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -654.581411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.581411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.959290 (E_RNA) where: Base-Base interactions energy: -464.739 where: short stacking energy: -184.111 Base-Backbone interact. energy: -0.075 local terms energy: -190.145307 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -55.962 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -616.695482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.695482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.340592 (E_RNA) where: Base-Base interactions energy: -426.145 where: short stacking energy: -180.555 Base-Backbone interact. energy: 2.051 local terms energy: -193.246612 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -34.941 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -58.261 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -629.241551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.241551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.705971 (E_RNA) where: Base-Base interactions energy: -453.141 where: short stacking energy: -186.306 Base-Backbone interact. energy: -0.139 local terms energy: -176.426149 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -581.994575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.994575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.342240 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -176.480 Base-Backbone interact. energy: 1.579 local terms energy: -165.027609 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -566.620856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.620856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.997139 (E_RNA) where: Base-Base interactions energy: -400.720 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.900 local terms energy: -165.377794 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -529.468507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.468507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953960 (E_RNA) where: Base-Base interactions energy: -385.261 where: short stacking energy: -144.789 Base-Backbone interact. energy: 1.166 local terms energy: -145.859394 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -710.746489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.746489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.905342 (E_RNA) where: Base-Base interactions energy: -486.694 where: short stacking energy: -204.661 Base-Backbone interact. energy: -0.070 local terms energy: -224.141296 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -63.999 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -706.219072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.219072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.816151 (E_RNA) where: Base-Base interactions energy: -496.975 where: short stacking energy: -199.709 Base-Backbone interact. energy: -0.173 local terms energy: -209.667366 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -33.351 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -62.206 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -691.177138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.177138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.646618 (E_RNA) where: Base-Base interactions energy: -487.751 where: short stacking energy: -198.539 Base-Backbone interact. energy: -0.113 local terms energy: -203.783447 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -57.443 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -682.847164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.847164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.187004 (E_RNA) where: Base-Base interactions energy: -477.397 where: short stacking energy: -198.915 Base-Backbone interact. energy: -0.112 local terms energy: -205.677308 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -659.069144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.069144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.021862 (E_RNA) where: Base-Base interactions energy: -452.222 where: short stacking energy: -187.518 Base-Backbone interact. energy: 1.182 local terms energy: -208.982496 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -627.406669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.406669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.573027 (E_RNA) where: Base-Base interactions energy: -452.310 where: short stacking energy: -183.810 Base-Backbone interact. energy: -0.106 local terms energy: -175.157014 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -39.252 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -591.332580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.332580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.733051 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.429 local terms energy: -171.877879 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -590.697964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.697964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.331634 (E_RNA) where: Base-Base interactions energy: -414.920 where: short stacking energy: -163.931 Base-Backbone interact. energy: -0.432 local terms energy: -175.979354 where: bonds (distance) C4'-P energy: -34.442 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -552.227684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.227684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.472912 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.404 local terms energy: -145.636124 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -531.859545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.859545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.918272 (E_RNA) where: Base-Base interactions energy: -371.128 where: short stacking energy: -151.808 Base-Backbone interact. energy: 0.064 local terms energy: -161.854439 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -713.576175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.576175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.757054 (E_RNA) where: Base-Base interactions energy: -489.285 where: short stacking energy: -202.509 Base-Backbone interact. energy: -0.087 local terms energy: -224.385559 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -45.066 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -62.312 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -678.373291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.373291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.641749 (E_RNA) where: Base-Base interactions energy: -476.827 where: short stacking energy: -203.669 Base-Backbone interact. energy: -0.075 local terms energy: -201.739565 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -680.218651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.218651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.837690 (E_RNA) where: Base-Base interactions energy: -486.587 where: short stacking energy: -208.972 Base-Backbone interact. energy: -0.011 local terms energy: -194.239188 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -660.804955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.804955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.106488 (E_RNA) where: Base-Base interactions energy: -467.703 where: short stacking energy: -188.100 Base-Backbone interact. energy: -0.099 local terms energy: -193.304879 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -652.205152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.205152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.777056 (E_RNA) where: Base-Base interactions energy: -458.562 where: short stacking energy: -188.563 Base-Backbone interact. energy: -1.398 local terms energy: -192.817479 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -35.667 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -55.857 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -641.852648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.852648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.320291 (E_RNA) where: Base-Base interactions energy: -459.156 where: short stacking energy: -175.943 Base-Backbone interact. energy: -0.081 local terms energy: -184.082967 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -39.148 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -584.740089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.740089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.255767 (E_RNA) where: Base-Base interactions energy: -421.690 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.714 local terms energy: -162.852463 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -614.815494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.815494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.211469 (E_RNA) where: Base-Base interactions energy: -434.014 where: short stacking energy: -172.326 Base-Backbone interact. energy: -1.768 local terms energy: -179.429122 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -536.761565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.761565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336206 (E_RNA) where: Base-Base interactions energy: -386.499 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.421 local terms energy: -150.416584 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -34.859 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -518.754134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.754134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.578130 (E_RNA) where: Base-Base interactions energy: -376.526 where: short stacking energy: -141.984 Base-Backbone interact. energy: -1.534 local terms energy: -141.517484 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -705.754005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.754005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.121863 (E_RNA) where: Base-Base interactions energy: -490.188 where: short stacking energy: -202.325 Base-Backbone interact. energy: -0.224 local terms energy: -215.709284 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -66.183 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -700.078390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.078390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.825582 (E_RNA) where: Base-Base interactions energy: -496.046 where: short stacking energy: -204.338 Base-Backbone interact. energy: -0.586 local terms energy: -204.193751 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -62.513 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -700.844115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.844115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.135364 (E_RNA) where: Base-Base interactions energy: -483.451 where: short stacking energy: -201.981 Base-Backbone interact. energy: -0.253 local terms energy: -217.431207 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -65.186 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -661.432618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.432618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.063109 (E_RNA) where: Base-Base interactions energy: -472.752 where: short stacking energy: -192.035 Base-Backbone interact. energy: -0.163 local terms energy: -191.148925 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -672.349878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.349878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.158757 (E_RNA) where: Base-Base interactions energy: -465.760 where: short stacking energy: -192.922 Base-Backbone interact. energy: 0.210 local terms energy: -207.609342 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -603.505166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.267256 (E_RNA) where: Base-Base interactions energy: -422.497 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.547 local terms energy: -181.222533 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -628.977731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.977731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.197884 (E_RNA) where: Base-Base interactions energy: -439.405 where: short stacking energy: -188.444 Base-Backbone interact. energy: -0.048 local terms energy: -189.744037 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -542.190456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.190456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.475807 (E_RNA) where: Base-Base interactions energy: -366.421 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.850 local terms energy: -175.204630 where: bonds (distance) C4'-P energy: -31.888 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -36.899 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -588.744848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.744848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830423 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.616 local terms energy: -184.969455 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -523.216288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.216288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.369390 (E_RNA) where: Base-Base interactions energy: -366.402 where: short stacking energy: -140.196 Base-Backbone interact. energy: -1.091 local terms energy: -155.876393 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -691.403846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.403846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.616783 (E_RNA) where: Base-Base interactions energy: -489.385 where: short stacking energy: -194.526 Base-Backbone interact. energy: -0.089 local terms energy: -202.142947 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -692.459515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.459515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.179675 (E_RNA) where: Base-Base interactions energy: -478.155 where: short stacking energy: -203.071 Base-Backbone interact. energy: -0.195 local terms energy: -214.830110 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -675.906043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.906043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.310104 (E_RNA) where: Base-Base interactions energy: -470.523 where: short stacking energy: -193.248 Base-Backbone interact. energy: -0.325 local terms energy: -205.461714 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -682.753101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.753101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.171048 (E_RNA) where: Base-Base interactions energy: -483.620 where: short stacking energy: -197.033 Base-Backbone interact. energy: -0.063 local terms energy: -199.488826 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -43.577 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -662.635102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.635102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.720379 (E_RNA) where: Base-Base interactions energy: -474.493 where: short stacking energy: -198.301 Base-Backbone interact. energy: -0.012 local terms energy: -189.215871 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -628.553756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.553756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.366172 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -176.649 Base-Backbone interact. energy: -0.384 local terms energy: -194.197948 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -620.473818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.473818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.895192 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -177.101 Base-Backbone interact. energy: -0.670 local terms energy: -197.378225 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -38.398 flat angles C4'-P-C4' energy: -39.250 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -541.940763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.940763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.117079 (E_RNA) where: Base-Base interactions energy: -378.519 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.837 local terms energy: -162.761188 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -37.414 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -538.232972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.232972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.921005 (E_RNA) where: Base-Base interactions energy: -370.197 where: short stacking energy: -141.261 Base-Backbone interact. energy: -0.390 local terms energy: -168.334128 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -556.567138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.567138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.865933 (E_RNA) where: Base-Base interactions energy: -414.515 where: short stacking energy: -169.890 Base-Backbone interact. energy: -0.218 local terms energy: -142.132926 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -699.463632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.463632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.019134 (E_RNA) where: Base-Base interactions energy: -484.366 where: short stacking energy: -200.669 Base-Backbone interact. energy: -0.790 local terms energy: -214.863042 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -61.983 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -695.840710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.840710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.098262 (E_RNA) where: Base-Base interactions energy: -489.147 where: short stacking energy: -204.025 Base-Backbone interact. energy: -0.158 local terms energy: -206.794008 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -683.379868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.379868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.048432 (E_RNA) where: Base-Base interactions energy: -479.192 where: short stacking energy: -201.245 Base-Backbone interact. energy: -0.116 local terms energy: -204.740712 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -64.075 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -698.152088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.152088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.744953 (E_RNA) where: Base-Base interactions energy: -495.664 where: short stacking energy: -199.645 Base-Backbone interact. energy: -0.169 local terms energy: -202.912045 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -659.063667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.063667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.376692 (E_RNA) where: Base-Base interactions energy: -464.127 where: short stacking energy: -186.167 Base-Backbone interact. energy: -0.869 local terms energy: -194.380351 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -55.811 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -644.417589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.417589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.046116 (E_RNA) where: Base-Base interactions energy: -465.513 where: short stacking energy: -196.688 Base-Backbone interact. energy: -0.325 local terms energy: -179.208780 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -56.359 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -611.118914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.118914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.216562 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -173.663 Base-Backbone interact. energy: -0.346 local terms energy: -181.349510 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -554.157483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.157483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.645625 (E_RNA) where: Base-Base interactions energy: -384.861 where: short stacking energy: -146.446 Base-Backbone interact. energy: 1.328 local terms energy: -171.112533 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -563.903933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.903933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519528 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.813 local terms energy: -170.648785 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -37.303 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -590.861025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.861025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.301146 (E_RNA) where: Base-Base interactions energy: -417.745 where: short stacking energy: -177.830 Base-Backbone interact. energy: 0.391 local terms energy: -173.947688 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -715.037932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.037932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.922987 (E_RNA) where: Base-Base interactions energy: -495.078 where: short stacking energy: -200.139 Base-Backbone interact. energy: -0.015 local terms energy: -220.829925 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -699.572369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.572369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.399615 (E_RNA) where: Base-Base interactions energy: -489.179 where: short stacking energy: -199.967 Base-Backbone interact. energy: 1.064 local terms energy: -212.285304 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -62.987 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -684.966452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.966452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.042775 (E_RNA) where: Base-Base interactions energy: -476.707 where: short stacking energy: -190.845 Base-Backbone interact. energy: -0.112 local terms energy: -209.223985 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -663.380856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.380856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.855953 (E_RNA) where: Base-Base interactions energy: -472.596 where: short stacking energy: -202.592 Base-Backbone interact. energy: -0.162 local terms energy: -191.097696 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -59.927 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -642.055841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.055841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.345411 (E_RNA) where: Base-Base interactions energy: -453.442 where: short stacking energy: -185.210 Base-Backbone interact. energy: -0.069 local terms energy: -188.834561 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -636.889842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.889842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.502680 (E_RNA) where: Base-Base interactions energy: -460.657 where: short stacking energy: -192.146 Base-Backbone interact. energy: -0.066 local terms energy: -176.779987 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -596.110516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.110516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.230746 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -165.835 Base-Backbone interact. energy: -0.377 local terms energy: -173.736850 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -598.007872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.007872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.218613 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -175.651 Base-Backbone interact. energy: 4.368 local terms energy: -170.602025 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -585.853154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.853154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043508 (E_RNA) where: Base-Base interactions energy: -413.365 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.233 local terms energy: -172.445682 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -54.683 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -546.773681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.100321 (E_RNA) where: Base-Base interactions energy: -383.850 where: short stacking energy: -154.637 Base-Backbone interact. energy: -0.405 local terms energy: -162.845325 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -699.019259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.019259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.459292 (E_RNA) where: Base-Base interactions energy: -509.208 where: short stacking energy: -198.521 Base-Backbone interact. energy: -0.010 local terms energy: -190.240987 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -706.864577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.864577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.562363 (E_RNA) where: Base-Base interactions energy: -490.625 where: short stacking energy: -207.726 Base-Backbone interact. energy: -1.479 local terms energy: -215.458064 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -64.668 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -686.724567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.724567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.590568 (E_RNA) where: Base-Base interactions energy: -481.570 where: short stacking energy: -205.217 Base-Backbone interact. energy: -0.031 local terms energy: -205.989266 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -36.244 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -657.550498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.550498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.702990 (E_RNA) where: Base-Base interactions energy: -465.055 where: short stacking energy: -190.691 Base-Backbone interact. energy: -0.206 local terms energy: -192.441897 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -659.908691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.908691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.532048 (E_RNA) where: Base-Base interactions energy: -461.520 where: short stacking energy: -196.891 Base-Backbone interact. energy: -0.107 local terms energy: -198.905142 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -29.659 tors. eta vs tors. theta energy: -63.508 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -606.503783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.503783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.670066 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.151 local terms energy: -180.198956 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -646.385292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.385292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.069920 (E_RNA) where: Base-Base interactions energy: -471.643 where: short stacking energy: -200.584 Base-Backbone interact. energy: -0.032 local terms energy: -175.394662 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -616.590646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.590646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.479665 (E_RNA) where: Base-Base interactions energy: -446.966 where: short stacking energy: -186.057 Base-Backbone interact. energy: -0.297 local terms energy: -170.216681 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -571.246718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258207 (E_RNA) where: Base-Base interactions energy: -404.896 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.103 local terms energy: -167.259208 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -526.796156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.796156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.100521 (E_RNA) where: Base-Base interactions energy: -379.236 where: short stacking energy: -139.225 Base-Backbone interact. energy: -1.150 local terms energy: -146.714279 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -706.067580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.067580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.206798 (E_RNA) where: Base-Base interactions energy: -507.230 where: short stacking energy: -196.971 Base-Backbone interact. energy: -0.165 local terms energy: -198.811716 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -692.463959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.463959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.910754 (E_RNA) where: Base-Base interactions energy: -486.656 where: short stacking energy: -209.627 Base-Backbone interact. energy: -0.084 local terms energy: -206.170062 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -63.470 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -695.409693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.409693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.851469 (E_RNA) where: Base-Base interactions energy: -485.712 where: short stacking energy: -197.334 Base-Backbone interact. energy: -0.208 local terms energy: -209.931155 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -685.965800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.965800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.198117 (E_RNA) where: Base-Base interactions energy: -475.577 where: short stacking energy: -213.656 Base-Backbone interact. energy: -1.788 local terms energy: -208.832206 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -66.497 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -622.532175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.532175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.687119 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.296 local terms energy: -181.342814 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -623.043260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.043260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.327342 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.119 local terms energy: -185.567142 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -616.339261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.339261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.723030 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -182.853 Base-Backbone interact. energy: -0.122 local terms energy: -175.183252 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -609.561525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.561525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.032263 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -175.197 Base-Backbone interact. energy: -0.175 local terms energy: -176.884126 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -54.380 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -586.846078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.846078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.591363 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.140 local terms energy: -165.843007 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -46.225 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -570.093164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.093164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.517185 (E_RNA) where: Base-Base interactions energy: -401.394 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.160 local terms energy: -168.962945 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -712.137647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.137647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.327315 (E_RNA) where: Base-Base interactions energy: -493.600 where: short stacking energy: -205.771 Base-Backbone interact. energy: -0.013 local terms energy: -218.714436 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -66.320 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -687.383799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.383799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.553601 (E_RNA) where: Base-Base interactions energy: -475.631 where: short stacking energy: -182.138 Base-Backbone interact. energy: -0.431 local terms energy: -211.491723 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -38.689 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -695.562152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.562152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.340986 (E_RNA) where: Base-Base interactions energy: -494.288 where: short stacking energy: -204.681 Base-Backbone interact. energy: -0.516 local terms energy: -201.536578 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -62.750 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -670.322601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.322601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.720627 (E_RNA) where: Base-Base interactions energy: -465.052 where: short stacking energy: -189.937 Base-Backbone interact. energy: -0.543 local terms energy: -205.125039 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -638.864902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.864902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.253587 (E_RNA) where: Base-Base interactions energy: -450.403 where: short stacking energy: -185.116 Base-Backbone interact. energy: -0.279 local terms energy: -188.571570 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -642.050297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.050297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.360772 (E_RNA) where: Base-Base interactions energy: -452.363 where: short stacking energy: -185.921 Base-Backbone interact. energy: 1.862 local terms energy: -191.860294 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -60.178 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -632.601034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.601034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.964993 (E_RNA) where: Base-Base interactions energy: -459.367 where: short stacking energy: -175.826 Base-Backbone interact. energy: -0.394 local terms energy: -173.204314 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -54.805 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -624.424633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.424633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.105773 (E_RNA) where: Base-Base interactions energy: -445.273 where: short stacking energy: -185.672 Base-Backbone interact. energy: -0.026 local terms energy: -179.807473 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -556.588245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.588245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817558 (E_RNA) where: Base-Base interactions energy: -403.046 where: short stacking energy: -153.451 Base-Backbone interact. energy: -0.115 local terms energy: -153.656282 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -581.487332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.487332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.884520 (E_RNA) where: Base-Base interactions energy: -397.106 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.019 local terms energy: -184.759941 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -38.984 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -714.546597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.546597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.645957 (E_RNA) where: Base-Base interactions energy: -504.449 where: short stacking energy: -218.248 Base-Backbone interact. energy: -0.003 local terms energy: -210.193872 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -68.126 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -687.066840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.066840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.497223 (E_RNA) where: Base-Base interactions energy: -485.163 where: short stacking energy: -201.247 Base-Backbone interact. energy: -0.034 local terms energy: -202.300549 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -687.132761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.132761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.556612 (E_RNA) where: Base-Base interactions energy: -491.900 where: short stacking energy: -197.856 Base-Backbone interact. energy: 0.068 local terms energy: -195.724570 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -61.290 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -675.298823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.298823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.847400 (E_RNA) where: Base-Base interactions energy: -474.499 where: short stacking energy: -206.472 Base-Backbone interact. energy: -0.097 local terms energy: -201.251262 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -63.500 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -637.708430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.708430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.112830 (E_RNA) where: Base-Base interactions energy: -447.086 where: short stacking energy: -187.997 Base-Backbone interact. energy: 0.297 local terms energy: -191.323384 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -36.286 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -639.710305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.710305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.453443 (E_RNA) where: Base-Base interactions energy: -450.438 where: short stacking energy: -189.322 Base-Backbone interact. energy: 0.604 local terms energy: -190.620079 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -59.807 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -624.666138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.666138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.897771 (E_RNA) where: Base-Base interactions energy: -438.848 where: short stacking energy: -185.174 Base-Backbone interact. energy: -0.292 local terms energy: -185.757603 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -39.585 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -625.002881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.002881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.349507 (E_RNA) where: Base-Base interactions energy: -442.542 where: short stacking energy: -186.580 Base-Backbone interact. energy: -0.641 local terms energy: -182.166418 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -58.969 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -567.994333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560704 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.520 local terms energy: -155.990218 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -546.224585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.224585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.832205 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.643 local terms energy: -168.026889 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -710.972929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.972929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.390220 (E_RNA) where: Base-Base interactions energy: -490.631 where: short stacking energy: -195.910 Base-Backbone interact. energy: -0.041 local terms energy: -220.717811 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -695.262893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.262893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.447046 (E_RNA) where: Base-Base interactions energy: -480.814 where: short stacking energy: -215.634 Base-Backbone interact. energy: 0.909 local terms energy: -215.542607 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -66.860 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -688.704592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.704592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.817189 (E_RNA) where: Base-Base interactions energy: -476.058 where: short stacking energy: -200.630 Base-Backbone interact. energy: -2.159 local terms energy: -210.600204 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -66.411 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -674.734828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.734828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.957455 (E_RNA) where: Base-Base interactions energy: -470.632 where: short stacking energy: -199.442 Base-Backbone interact. energy: -0.389 local terms energy: -203.936182 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -63.959 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -672.015546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.015546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.637384 (E_RNA) where: Base-Base interactions energy: -458.121 where: short stacking energy: -206.647 Base-Backbone interact. energy: -2.634 local terms energy: -211.881945 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -46.264 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -64.178 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -644.875032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.875032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.124302 (E_RNA) where: Base-Base interactions energy: -447.074 where: short stacking energy: -185.319 Base-Backbone interact. energy: -0.710 local terms energy: -197.340125 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -54.629 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -632.314285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.314285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.142388 (E_RNA) where: Base-Base interactions energy: -454.418 where: short stacking energy: -178.925 Base-Backbone interact. energy: -0.088 local terms energy: -178.635629 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -36.685 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -57.839 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -618.399041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.399041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.913461 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -175.533 Base-Backbone interact. energy: -0.090 local terms energy: -190.928311 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -569.273734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.273734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.918356 (E_RNA) where: Base-Base interactions energy: -409.020 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.273 local terms energy: -160.625710 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -37.777 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -567.063282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.063282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.103312 (E_RNA) where: Base-Base interactions energy: -392.934 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.450 local terms energy: -174.719271 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -705.874178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.874178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.508396 (E_RNA) where: Base-Base interactions energy: -496.659 where: short stacking energy: -207.591 Base-Backbone interact. energy: -0.077 local terms energy: -209.771919 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -66.215 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -703.771610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.771610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.415236 (E_RNA) where: Base-Base interactions energy: -492.091 where: short stacking energy: -209.220 Base-Backbone interact. energy: -0.047 local terms energy: -212.276953 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -64.905 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -683.212482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.212482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.454640 (E_RNA) where: Base-Base interactions energy: -481.010 where: short stacking energy: -209.904 Base-Backbone interact. energy: -0.376 local terms energy: -202.068614 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -678.367262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.367262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.417682 (E_RNA) where: Base-Base interactions energy: -470.895 where: short stacking energy: -194.012 Base-Backbone interact. energy: 0.439 local terms energy: -207.961268 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -63.934 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -642.388558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.388558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.747325 (E_RNA) where: Base-Base interactions energy: -461.849 where: short stacking energy: -181.604 Base-Backbone interact. energy: -0.039 local terms energy: -181.858954 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -38.540 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -651.273915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.273915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.901548 (E_RNA) where: Base-Base interactions energy: -466.514 where: short stacking energy: -191.525 Base-Backbone interact. energy: -1.689 local terms energy: -183.699505 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -57.734 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -599.768789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.722114 (E_RNA) where: Base-Base interactions energy: -434.929 where: short stacking energy: -175.418 Base-Backbone interact. energy: 0.408 local terms energy: -166.201104 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -57.202 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -615.991486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.991486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.299163 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -185.508 Base-Backbone interact. energy: -0.110 local terms energy: -182.932052 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -55.149 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -562.720318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.698617 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -155.224 Base-Backbone interact. energy: 0.567 local terms energy: -159.700232 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -569.084340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.084340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.950572 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -165.898 Base-Backbone interact. energy: -1.202 local terms energy: -161.749984 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -703.302193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.302193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.474821 (E_RNA) where: Base-Base interactions energy: -488.998 where: short stacking energy: -202.855 Base-Backbone interact. energy: -0.454 local terms energy: -214.022351 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -66.180 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -690.306348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.306348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.746791 (E_RNA) where: Base-Base interactions energy: -478.342 where: short stacking energy: -198.364 Base-Backbone interact. energy: -0.005 local terms energy: -212.399564 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -61.529 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -700.263199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.263199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.394509 (E_RNA) where: Base-Base interactions energy: -479.158 where: short stacking energy: -213.909 Base-Backbone interact. energy: -0.019 local terms energy: -221.217449 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -65.672 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -671.119929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.119929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.137251 (E_RNA) where: Base-Base interactions energy: -466.050 where: short stacking energy: -189.708 Base-Backbone interact. energy: -0.129 local terms energy: -204.958343 where: bonds (distance) C4'-P energy: -33.847 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -630.075297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.075297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.406509 (E_RNA) where: Base-Base interactions energy: -460.859 where: short stacking energy: -186.712 Base-Backbone interact. energy: 0.631 local terms energy: -170.178595 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -636.901987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.901987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.289678 (E_RNA) where: Base-Base interactions energy: -450.307 where: short stacking energy: -180.601 Base-Backbone interact. energy: -0.550 local terms energy: -186.432333 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -598.263303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.784182 (E_RNA) where: Base-Base interactions energy: -442.271 where: short stacking energy: -169.362 Base-Backbone interact. energy: 0.858 local terms energy: -157.371133 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -612.472060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.472060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.096524 (E_RNA) where: Base-Base interactions energy: -440.203 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.162 local terms energy: -172.732052 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -54.192 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -571.919709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.919709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.089874 (E_RNA) where: Base-Base interactions energy: -416.534 where: short stacking energy: -160.859 Base-Backbone interact. energy: 1.585 local terms energy: -158.140643 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -582.610363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.610363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.072906 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.330 local terms energy: -175.899942 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -710.212229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.212229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.398657 (E_RNA) where: Base-Base interactions energy: -497.970 where: short stacking energy: -212.324 Base-Backbone interact. energy: -0.036 local terms energy: -212.393088 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -35.729 tors. eta vs tors. theta energy: -64.400 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -694.927519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.927519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.135839 (E_RNA) where: Base-Base interactions energy: -482.349 where: short stacking energy: -204.476 Base-Backbone interact. energy: 0.237 local terms energy: -213.024053 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -61.639 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -689.448426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.448426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.554928 (E_RNA) where: Base-Base interactions energy: -484.373 where: short stacking energy: -206.228 Base-Backbone interact. energy: -0.003 local terms energy: -205.179138 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -62.352 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -667.848921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.848921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.883219 (E_RNA) where: Base-Base interactions energy: -457.441 where: short stacking energy: -198.927 Base-Backbone interact. energy: -0.301 local terms energy: -211.140685 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -61.133 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -654.052461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.052461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.509221 (E_RNA) where: Base-Base interactions energy: -467.756 where: short stacking energy: -204.199 Base-Backbone interact. energy: -0.013 local terms energy: -186.739725 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -633.331032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.331032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.841431 (E_RNA) where: Base-Base interactions energy: -445.844 where: short stacking energy: -180.700 Base-Backbone interact. energy: -0.084 local terms energy: -187.913987 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -60.447 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -615.165503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.165503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.644429 (E_RNA) where: Base-Base interactions energy: -455.419 where: short stacking energy: -184.214 Base-Backbone interact. energy: 1.033 local terms energy: -161.258456 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -610.184349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.184349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.729750 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -180.176 Base-Backbone interact. energy: -0.368 local terms energy: -176.240842 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -595.185176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.160273 (E_RNA) where: Base-Base interactions energy: -420.070 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.319 local terms energy: -175.771105 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -56.202 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -566.398800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.398800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.238053 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.246 local terms energy: -149.148243 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -692.479887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.479887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.793050 (E_RNA) where: Base-Base interactions energy: -487.242 where: short stacking energy: -203.102 Base-Backbone interact. energy: -0.149 local terms energy: -205.401672 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -699.380169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.380169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.787426 (E_RNA) where: Base-Base interactions energy: -494.927 where: short stacking energy: -216.752 Base-Backbone interact. energy: -0.848 local terms energy: -204.012174 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -66.289 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -679.147566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.147566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.377614 (E_RNA) where: Base-Base interactions energy: -474.301 where: short stacking energy: -202.872 Base-Backbone interact. energy: -0.981 local terms energy: -204.095500 where: bonds (distance) C4'-P energy: -40.181 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -677.914404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.914404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.183415 (E_RNA) where: Base-Base interactions energy: -481.964 where: short stacking energy: -205.996 Base-Backbone interact. energy: -0.182 local terms energy: -196.036994 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -60.223 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -649.284813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.284813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.917929 (E_RNA) where: Base-Base interactions energy: -456.472 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.370 local terms energy: -193.075928 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -59.326 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -643.370093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.370093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.734891 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -179.933 Base-Backbone interact. energy: -0.068 local terms energy: -205.385495 where: bonds (distance) C4'-P energy: -39.691 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -57.689 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -638.330753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.330753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.105768 (E_RNA) where: Base-Base interactions energy: -449.177 where: short stacking energy: -191.652 Base-Backbone interact. energy: -0.052 local terms energy: -189.876131 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -59.467 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -596.456312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.456312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.655959 (E_RNA) where: Base-Base interactions energy: -423.707 where: short stacking energy: -172.407 Base-Backbone interact. energy: -0.290 local terms energy: -172.658854 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -52.966 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -617.364330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.364330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.074091 (E_RNA) where: Base-Base interactions energy: -452.523 where: short stacking energy: -185.881 Base-Backbone interact. energy: 0.639 local terms energy: -166.190319 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -54.336 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -566.030638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.981850 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -163.979 Base-Backbone interact. energy: 0.815 local terms energy: -168.609690 where: bonds (distance) C4'-P energy: -33.927 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -710.024876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.024876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.296657 (E_RNA) where: Base-Base interactions energy: -496.670 where: short stacking energy: -206.509 Base-Backbone interact. energy: -1.879 local terms energy: -211.748013 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -39.505 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -61.632 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -687.763167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.763167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.902204 (E_RNA) where: Base-Base interactions energy: -481.033 where: short stacking energy: -197.796 Base-Backbone interact. energy: -0.407 local terms energy: -206.462617 where: bonds (distance) C4'-P energy: -33.982 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -683.235625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.235625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.330208 (E_RNA) where: Base-Base interactions energy: -467.477 where: short stacking energy: -194.313 Base-Backbone interact. energy: -0.715 local terms energy: -215.137510 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -62.578 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -695.158984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.158984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.253545 (E_RNA) where: Base-Base interactions energy: -479.897 where: short stacking energy: -193.797 Base-Backbone interact. energy: -0.016 local terms energy: -215.341158 where: bonds (distance) C4'-P energy: -40.781 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -646.897228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.897228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.193508 (E_RNA) where: Base-Base interactions energy: -447.127 where: short stacking energy: -193.111 Base-Backbone interact. energy: 2.012 local terms energy: -202.078360 where: bonds (distance) C4'-P energy: -33.625 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -639.231204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.231204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.899167 (E_RNA) where: Base-Base interactions energy: -451.181 where: short stacking energy: -188.869 Base-Backbone interact. energy: -0.225 local terms energy: -188.493202 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -43.806 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -57.830 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -601.040102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.040102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.108955 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -180.735 Base-Backbone interact. energy: -0.363 local terms energy: -176.229142 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -58.766 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -624.428714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.428714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.035732 (E_RNA) where: Base-Base interactions energy: -447.954 where: short stacking energy: -187.118 Base-Backbone interact. energy: 0.444 local terms energy: -177.525308 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -57.120 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -597.512221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.512221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.652588 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.038 local terms energy: -166.799716 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -56.719 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -603.337999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.337999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.914848 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -177.233 Base-Backbone interact. energy: -0.083 local terms energy: -183.478067 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -709.735911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.735911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.229752 (E_RNA) where: Base-Base interactions energy: -486.500 where: short stacking energy: -204.805 Base-Backbone interact. energy: -1.319 local terms energy: -222.410758 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -692.927888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.927888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.033294 (E_RNA) where: Base-Base interactions energy: -481.920 where: short stacking energy: -213.065 Base-Backbone interact. energy: -0.585 local terms energy: -210.528374 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -673.587383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.587383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.780007 (E_RNA) where: Base-Base interactions energy: -474.534 where: short stacking energy: -201.000 Base-Backbone interact. energy: -0.032 local terms energy: -199.213685 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -63.535 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -659.195020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.195020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.783781 (E_RNA) where: Base-Base interactions energy: -462.655 where: short stacking energy: -172.738 Base-Backbone interact. energy: -0.100 local terms energy: -197.028696 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -657.311156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.311156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.652756 (E_RNA) where: Base-Base interactions energy: -458.717 where: short stacking energy: -191.379 Base-Backbone interact. energy: -0.721 local terms energy: -198.214555 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -646.435191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.435191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.395915 (E_RNA) where: Base-Base interactions energy: -452.465 where: short stacking energy: -190.239 Base-Backbone interact. energy: 0.043 local terms energy: -194.974438 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -57.315 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -620.970083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.970083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.856835 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -178.673 Base-Backbone interact. energy: -0.735 local terms energy: -200.354832 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -36.755 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -63.089 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -622.267288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.267288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.261972 (E_RNA) where: Base-Base interactions energy: -436.713 where: short stacking energy: -187.427 Base-Backbone interact. energy: -0.019 local terms energy: -186.529759 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -595.699089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376941 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.230 local terms energy: -171.339784 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -600.979319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.380535 (E_RNA) where: Base-Base interactions energy: -435.622 where: short stacking energy: -176.620 Base-Backbone interact. energy: -0.105 local terms energy: -166.653974 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -53.215 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -711.463769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.463769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.861215 (E_RNA) where: Base-Base interactions energy: -500.875 where: short stacking energy: -216.398 Base-Backbone interact. energy: -0.009 local terms energy: -210.976894 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -68.069 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -699.427141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.427141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.662362 (E_RNA) where: Base-Base interactions energy: -487.456 where: short stacking energy: -202.639 Base-Backbone interact. energy: -0.041 local terms energy: -212.165182 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -64.267 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -671.340587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.340587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.456952 (E_RNA) where: Base-Base interactions energy: -469.234 where: short stacking energy: -187.299 Base-Backbone interact. energy: -0.190 local terms energy: -202.033028 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -660.737340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.737340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.822711 (E_RNA) where: Base-Base interactions energy: -464.051 where: short stacking energy: -193.665 Base-Backbone interact. energy: -0.196 local terms energy: -196.576200 where: bonds (distance) C4'-P energy: -34.404 bonds (distance) P-C4' energy: -36.045 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -623.103439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.103439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.261030 (E_RNA) where: Base-Base interactions energy: -450.693 where: short stacking energy: -180.404 Base-Backbone interact. energy: -0.399 local terms energy: -172.169538 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -645.602341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.602341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.114263 (E_RNA) where: Base-Base interactions energy: -464.085 where: short stacking energy: -196.906 Base-Backbone interact. energy: -0.063 local terms energy: -181.966254 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -634.022607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.022607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.694711 (E_RNA) where: Base-Base interactions energy: -446.874 where: short stacking energy: -182.314 Base-Backbone interact. energy: -0.125 local terms energy: -187.695733 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -627.342712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.342712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.569396 (E_RNA) where: Base-Base interactions energy: -457.838 where: short stacking energy: -193.329 Base-Backbone interact. energy: -0.047 local terms energy: -169.684038 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -55.270 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -586.788064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244120 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -177.013 Base-Backbone interact. energy: 0.641 local terms energy: -165.312540 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -595.388058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.277030 (E_RNA) where: Base-Base interactions energy: -415.289 where: short stacking energy: -169.379 Base-Backbone interact. energy: 0.287 local terms energy: -181.275433 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -709.442611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.442611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.794691 (E_RNA) where: Base-Base interactions energy: -509.784 where: short stacking energy: -217.492 Base-Backbone interact. energy: -0.421 local terms energy: -199.589370 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -68.864 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -698.466433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.466433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.534370 (E_RNA) where: Base-Base interactions energy: -501.045 where: short stacking energy: -210.585 Base-Backbone interact. energy: -0.012 local terms energy: -197.477459 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -705.186064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.186064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.862792 (E_RNA) where: Base-Base interactions energy: -504.472 where: short stacking energy: -201.265 Base-Backbone interact. energy: -0.099 local terms energy: -201.292133 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -676.652812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.652812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.837537 (E_RNA) where: Base-Base interactions energy: -469.445 where: short stacking energy: -198.758 Base-Backbone interact. energy: 0.427 local terms energy: -207.819407 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -61.270 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -640.664680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.664680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.032352 (E_RNA) where: Base-Base interactions energy: -446.176 where: short stacking energy: -188.010 Base-Backbone interact. energy: -2.288 local terms energy: -192.568686 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -59.498 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -662.991139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.991139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.314803 (E_RNA) where: Base-Base interactions energy: -465.378 where: short stacking energy: -201.169 Base-Backbone interact. energy: -0.014 local terms energy: -197.923012 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -64.113 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -638.034733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.034733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.208151 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -186.000 Base-Backbone interact. energy: -0.638 local terms energy: -194.100783 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -33.119 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -60.862 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -624.815087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.815087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.174884 (E_RNA) where: Base-Base interactions energy: -456.491 where: short stacking energy: -176.944 Base-Backbone interact. energy: 0.292 local terms energy: -168.975167 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -52.207 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -597.312451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.312451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.722138 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.360 local terms energy: -175.833243 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -55.765 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -582.600993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.600993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.727691 (E_RNA) where: Base-Base interactions energy: -419.620 where: short stacking energy: -170.658 Base-Backbone interact. energy: 1.317 local terms energy: -164.424023 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -60.651 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -719.226004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.226004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.385443 (E_RNA) where: Base-Base interactions energy: -505.804 where: short stacking energy: -210.789 Base-Backbone interact. energy: -0.126 local terms energy: -213.455386 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -695.246657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.246657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.641827 (E_RNA) where: Base-Base interactions energy: -484.196 where: short stacking energy: -212.562 Base-Backbone interact. energy: -0.012 local terms energy: -211.434088 where: bonds (distance) C4'-P energy: -37.593 bonds (distance) P-C4' energy: -34.906 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -67.972 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -687.876181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.876181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.166836 (E_RNA) where: Base-Base interactions energy: -480.075 where: short stacking energy: -199.468 Base-Backbone interact. energy: -0.286 local terms energy: -207.806407 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -655.118268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.118268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.884533 (E_RNA) where: Base-Base interactions energy: -470.115 where: short stacking energy: -183.044 Base-Backbone interact. energy: -0.029 local terms energy: -185.740936 where: bonds (distance) C4'-P energy: -39.060 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -52.978 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -650.748049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.748049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.855142 (E_RNA) where: Base-Base interactions energy: -458.500 where: short stacking energy: -192.628 Base-Backbone interact. energy: 0.577 local terms energy: -192.932520 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -60.642 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -631.271705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.271705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.346818 (E_RNA) where: Base-Base interactions energy: -447.365 where: short stacking energy: -181.640 Base-Backbone interact. energy: -0.488 local terms energy: -183.493342 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -56.406 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -644.833841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.833841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.153155 (E_RNA) where: Base-Base interactions energy: -464.323 where: short stacking energy: -192.288 Base-Backbone interact. energy: -0.114 local terms energy: -181.716078 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -588.517686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.517686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.910682 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -164.385 Base-Backbone interact. energy: -0.180 local terms energy: -157.850055 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -595.905211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.905211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.093911 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -173.154 Base-Backbone interact. energy: -0.168 local terms energy: -173.508189 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -39.186 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -576.705703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.705703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.867655 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.134 local terms energy: -164.578239 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -710.936504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.936504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.966648 (E_RNA) where: Base-Base interactions energy: -499.077 where: short stacking energy: -199.965 Base-Backbone interact. energy: 1.456 local terms energy: -213.345778 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -691.907246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.907246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.118117 (E_RNA) where: Base-Base interactions energy: -494.428 where: short stacking energy: -202.651 Base-Backbone interact. energy: -0.352 local terms energy: -197.338411 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -682.355993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.355993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.724840 (E_RNA) where: Base-Base interactions energy: -473.238 where: short stacking energy: -211.539 Base-Backbone interact. energy: -0.096 local terms energy: -209.390397 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -35.268 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -65.822 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -665.431808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.431808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.586821 (E_RNA) where: Base-Base interactions energy: -460.129 where: short stacking energy: -196.625 Base-Backbone interact. energy: -0.492 local terms energy: -204.965510 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -647.560653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.560653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.396053 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -191.185 Base-Backbone interact. energy: -0.088 local terms energy: -202.411053 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -639.165946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.165946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.895947 (E_RNA) where: Base-Base interactions energy: -444.904 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.313 local terms energy: -194.678370 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -648.798971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.798971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.654095 (E_RNA) where: Base-Base interactions energy: -456.468 where: short stacking energy: -196.868 Base-Backbone interact. energy: -0.083 local terms energy: -193.103454 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -56.974 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -611.911415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.911415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.248323 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.213 local terms energy: -167.948102 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -569.663342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645365 (E_RNA) where: Base-Base interactions energy: -394.647 where: short stacking energy: -159.820 Base-Backbone interact. energy: -1.342 local terms energy: -174.656614 where: bonds (distance) C4'-P energy: -34.435 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -594.127047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.127047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.349311 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -172.970 Base-Backbone interact. energy: 0.811 local terms energy: -162.155700 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -53.812 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -710.339426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.339426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.601940 (E_RNA) where: Base-Base interactions energy: -487.733 where: short stacking energy: -210.497 Base-Backbone interact. energy: -2.154 local terms energy: -220.715410 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -67.895 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -689.243244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.243244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.545813 (E_RNA) where: Base-Base interactions energy: -498.026 where: short stacking energy: -200.597 Base-Backbone interact. energy: -0.051 local terms energy: -192.469279 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -684.485250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.485250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.847829 (E_RNA) where: Base-Base interactions energy: -478.189 where: short stacking energy: -204.658 Base-Backbone interact. energy: -0.291 local terms energy: -206.367882 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -63.648 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -670.402891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.402891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.789553 (E_RNA) where: Base-Base interactions energy: -483.259 where: short stacking energy: -192.989 Base-Backbone interact. energy: -1.183 local terms energy: -186.347965 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -57.468 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -642.628908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.628908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.142919 (E_RNA) where: Base-Base interactions energy: -458.197 where: short stacking energy: -179.562 Base-Backbone interact. energy: -0.234 local terms energy: -184.711832 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -643.941477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.941477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.550202 (E_RNA) where: Base-Base interactions energy: -461.989 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.489 local terms energy: -182.073069 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -40.339 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -644.066754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.066754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.379274 (E_RNA) where: Base-Base interactions energy: -463.609 where: short stacking energy: -194.338 Base-Backbone interact. energy: -0.287 local terms energy: -180.483721 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -62.531 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -644.895771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.895771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.135083 (E_RNA) where: Base-Base interactions energy: -451.066 where: short stacking energy: -185.871 Base-Backbone interact. energy: -0.026 local terms energy: -194.043640 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -35.454 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -59.486 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -589.265665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.749821 (E_RNA) where: Base-Base interactions energy: -411.542 where: short stacking energy: -167.939 Base-Backbone interact. energy: 0.139 local terms energy: -178.346431 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -563.959979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.959979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.620396 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.049 local terms energy: -155.749301 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -712.213898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.213898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.833818 (E_RNA) where: Base-Base interactions energy: -492.050 where: short stacking energy: -215.430 Base-Backbone interact. energy: 1.059 local terms energy: -221.842939 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -67.686 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -698.275318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.275318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.508876 (E_RNA) where: Base-Base interactions energy: -491.526 where: short stacking energy: -195.273 Base-Backbone interact. energy: -0.076 local terms energy: -206.907201 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -40.289 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -675.633023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.633023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.460989 (E_RNA) where: Base-Base interactions energy: -483.938 where: short stacking energy: -189.902 Base-Backbone interact. energy: -0.347 local terms energy: -192.176020 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -669.860566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.860566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.586408 (E_RNA) where: Base-Base interactions energy: -460.625 where: short stacking energy: -190.097 Base-Backbone interact. energy: -0.102 local terms energy: -209.859606 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -61.583 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -646.306586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.306586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.669984 (E_RNA) where: Base-Base interactions energy: -467.631 where: short stacking energy: -181.054 Base-Backbone interact. energy: -0.305 local terms energy: -178.734084 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -663.586099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.586099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.923357 (E_RNA) where: Base-Base interactions energy: -467.480 where: short stacking energy: -209.863 Base-Backbone interact. energy: -0.059 local terms energy: -196.384131 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -62.013 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -638.917984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.917984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.610754 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.098 local terms energy: -201.268006 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -37.034 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -563.185727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.185727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.210522 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -165.379 Base-Backbone interact. energy: 0.105 local terms energy: -159.641090 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -44.134 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -622.913557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.913557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.284404 (E_RNA) where: Base-Base interactions energy: -445.206 where: short stacking energy: -185.055 Base-Backbone interact. energy: -0.291 local terms energy: -177.787471 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -578.163277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.163277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.880895 (E_RNA) where: Base-Base interactions energy: -419.084 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.141 local terms energy: -159.655821 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -705.706626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.706626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.145514 (E_RNA) where: Base-Base interactions energy: -486.825 where: short stacking energy: -216.248 Base-Backbone interact. energy: -0.003 local terms energy: -219.317060 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -689.058810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.058810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.331117 (E_RNA) where: Base-Base interactions energy: -489.692 where: short stacking energy: -200.781 Base-Backbone interact. energy: -1.308 local terms energy: -198.330856 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -671.052337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.052337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.389321 (E_RNA) where: Base-Base interactions energy: -476.424 where: short stacking energy: -185.725 Base-Backbone interact. energy: -0.327 local terms energy: -194.637451 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -38.526 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -58.169 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -671.859525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.859525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.089952 (E_RNA) where: Base-Base interactions energy: -475.421 where: short stacking energy: -194.385 Base-Backbone interact. energy: 0.646 local terms energy: -197.314335 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -56.616 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -658.753669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.753669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.327737 (E_RNA) where: Base-Base interactions energy: -468.778 where: short stacking energy: -189.881 Base-Backbone interact. energy: -1.089 local terms energy: -189.460336 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -649.013671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.013671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.343553 (E_RNA) where: Base-Base interactions energy: -450.867 where: short stacking energy: -195.425 Base-Backbone interact. energy: -1.281 local terms energy: -197.196132 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -578.397797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.397797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598684 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.067 local terms energy: -177.625799 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -627.304830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.304830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.125174 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -176.906 Base-Backbone interact. energy: -0.589 local terms energy: -186.658935 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -56.500 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -586.126863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.126863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.546740 (E_RNA) where: Base-Base interactions energy: -414.292 where: short stacking energy: -171.783 Base-Backbone interact. energy: -1.676 local terms energy: -170.579192 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -565.193181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.193181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.955990 (E_RNA) where: Base-Base interactions energy: -405.914 where: short stacking energy: -169.530 Base-Backbone interact. energy: -0.214 local terms energy: -160.828171 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -46.175 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -707.878660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.878660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.203987 (E_RNA) where: Base-Base interactions energy: -489.536 where: short stacking energy: -213.746 Base-Backbone interact. energy: -0.089 local terms energy: -218.578755 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -690.765743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.765743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.362509 (E_RNA) where: Base-Base interactions energy: -489.158 where: short stacking energy: -205.065 Base-Backbone interact. energy: -0.107 local terms energy: -202.097363 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -64.157 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -691.622827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.622827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.068827 (E_RNA) where: Base-Base interactions energy: -493.239 where: short stacking energy: -206.581 Base-Backbone interact. energy: -3.444 local terms energy: -195.385607 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -672.670528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.670528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.181550 (E_RNA) where: Base-Base interactions energy: -486.997 where: short stacking energy: -199.640 Base-Backbone interact. energy: -0.124 local terms energy: -186.060280 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -61.529 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -649.620695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.620695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.105879 (E_RNA) where: Base-Base interactions energy: -455.527 where: short stacking energy: -182.190 Base-Backbone interact. energy: 0.169 local terms energy: -194.747554 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -650.111593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.111593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.692660 (E_RNA) where: Base-Base interactions energy: -454.914 where: short stacking energy: -203.226 Base-Backbone interact. energy: -0.127 local terms energy: -195.650747 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -59.529 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -622.170644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.170644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.395109 (E_RNA) where: Base-Base interactions energy: -442.898 where: short stacking energy: -189.059 Base-Backbone interact. energy: -0.321 local terms energy: -179.176710 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -36.685 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -57.946 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -636.214867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.214867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.456531 (E_RNA) where: Base-Base interactions energy: -451.712 where: short stacking energy: -188.882 Base-Backbone interact. energy: -1.972 local terms energy: -182.772629 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -39.299 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -61.701 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -595.933298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.245693 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -169.635 Base-Backbone interact. energy: 1.197 local terms energy: -179.568558 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -531.416940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.416940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.917107 (E_RNA) where: Base-Base interactions energy: -375.713 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.521 local terms energy: -155.682578 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -712.718854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.718854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.873479 (E_RNA) where: Base-Base interactions energy: -501.951 where: short stacking energy: -210.496 Base-Backbone interact. energy: 0.715 local terms energy: -211.637434 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -67.047 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -683.491199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.491199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.538468 (E_RNA) where: Base-Base interactions energy: -480.711 where: short stacking energy: -197.434 Base-Backbone interact. energy: -0.010 local terms energy: -202.817094 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -61.896 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -680.144625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.144625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.247719 (E_RNA) where: Base-Base interactions energy: -472.519 where: short stacking energy: -201.495 Base-Backbone interact. energy: -0.150 local terms energy: -208.579084 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -675.578924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.578924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.815771 (E_RNA) where: Base-Base interactions energy: -475.606 where: short stacking energy: -190.634 Base-Backbone interact. energy: -0.398 local terms energy: -199.812378 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -646.555485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.555485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.754809 (E_RNA) where: Base-Base interactions energy: -454.742 where: short stacking energy: -184.150 Base-Backbone interact. energy: 0.401 local terms energy: -192.413803 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -56.226 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -641.775498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.775498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.951230 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -176.216 Base-Backbone interact. energy: -0.107 local terms energy: -199.428466 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -56.446 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -633.164730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.164730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.668771 (E_RNA) where: Base-Base interactions energy: -450.753 where: short stacking energy: -195.709 Base-Backbone interact. energy: 0.126 local terms energy: -183.040850 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -61.382 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -600.820153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.820153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.197065 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -164.114 Base-Backbone interact. energy: -0.706 local terms energy: -170.759995 where: bonds (distance) C4'-P energy: -37.128 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -570.548050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.548050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.384222 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -156.960 Base-Backbone interact. energy: 1.024 local terms energy: -165.607023 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -538.162871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.162871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.527137 (E_RNA) where: Base-Base interactions energy: -363.917 where: short stacking energy: -133.565 Base-Backbone interact. energy: -1.098 local terms energy: -173.512501 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -714.193063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.193063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.447457 (E_RNA) where: Base-Base interactions energy: -500.079 where: short stacking energy: -199.385 Base-Backbone interact. energy: -1.037 local terms energy: -213.332281 where: bonds (distance) C4'-P energy: -35.287 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -60.202 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -697.695092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.695092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.188114 (E_RNA) where: Base-Base interactions energy: -490.984 where: short stacking energy: -211.165 Base-Backbone interact. energy: -0.013 local terms energy: -207.190537 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -61.945 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -683.603730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.603730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.020063 (E_RNA) where: Base-Base interactions energy: -483.392 where: short stacking energy: -198.911 Base-Backbone interact. energy: -0.558 local terms energy: -200.070340 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -682.664133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.664133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.923282 (E_RNA) where: Base-Base interactions energy: -479.089 where: short stacking energy: -199.760 Base-Backbone interact. energy: -0.104 local terms energy: -203.729907 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -63.718 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -644.316811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.316811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.696033 (E_RNA) where: Base-Base interactions energy: -452.473 where: short stacking energy: -194.773 Base-Backbone interact. energy: -0.023 local terms energy: -192.199638 where: bonds (distance) C4'-P energy: -31.851 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -60.129 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -646.448670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.448670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.766399 (E_RNA) where: Base-Base interactions energy: -456.946 where: short stacking energy: -190.494 Base-Backbone interact. energy: -0.175 local terms energy: -189.645493 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -59.558 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -614.207510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.207510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.118515 (E_RNA) where: Base-Base interactions energy: -432.700 where: short stacking energy: -182.442 Base-Backbone interact. energy: -0.433 local terms energy: -181.985956 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -54.405 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -594.246611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.384113 (E_RNA) where: Base-Base interactions energy: -430.541 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.181 local terms energy: -163.661997 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -553.477997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.477997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.980640 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -150.983 Base-Backbone interact. energy: -1.150 local terms energy: -163.055313 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -534.833384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.442845 (E_RNA) where: Base-Base interactions energy: -384.093 where: short stacking energy: -149.599 Base-Backbone interact. energy: -1.090 local terms energy: -150.259988 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -713.760577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.760577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.969618 (E_RNA) where: Base-Base interactions energy: -503.825 where: short stacking energy: -213.518 Base-Backbone interact. energy: -0.046 local terms energy: -210.097670 where: bonds (distance) C4'-P energy: -34.943 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -64.981 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -682.546699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.546699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.585194 (E_RNA) where: Base-Base interactions energy: -472.634 where: short stacking energy: -195.491 Base-Backbone interact. energy: -0.110 local terms energy: -209.841951 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -64.862 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -687.494478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.494478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.267235 (E_RNA) where: Base-Base interactions energy: -494.359 where: short stacking energy: -188.950 Base-Backbone interact. energy: -1.234 local terms energy: -192.673328 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -26.901 tors. eta vs tors. theta energy: -54.983 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -667.309326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.309326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.124863 (E_RNA) where: Base-Base interactions energy: -462.433 where: short stacking energy: -185.911 Base-Backbone interact. energy: -0.445 local terms energy: -205.247353 where: bonds (distance) C4'-P energy: -37.773 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -671.682544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.682544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.093539 (E_RNA) where: Base-Base interactions energy: -474.407 where: short stacking energy: -205.017 Base-Backbone interact. energy: -0.112 local terms energy: -197.574513 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -633.972312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.972312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.447158 (E_RNA) where: Base-Base interactions energy: -447.464 where: short stacking energy: -183.047 Base-Backbone interact. energy: -0.353 local terms energy: -186.630215 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -606.636203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.636203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.754221 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.791 local terms energy: -171.305598 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -570.029530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.029530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314074 (E_RNA) where: Base-Base interactions energy: -397.202 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.052 local terms energy: -173.060011 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -569.592332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.592332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691275 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -168.629 Base-Backbone interact. energy: 0.536 local terms energy: -159.725509 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -539.354953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.354953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628937 (E_RNA) where: Base-Base interactions energy: -397.949 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.295 local terms energy: -141.384714 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -714.071148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.071148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.617567 (E_RNA) where: Base-Base interactions energy: -491.874 where: short stacking energy: -208.207 Base-Backbone interact. energy: -0.138 local terms energy: -222.605757 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -698.690365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.690365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.318827 (E_RNA) where: Base-Base interactions energy: -485.998 where: short stacking energy: -194.994 Base-Backbone interact. energy: -0.351 local terms energy: -213.969535 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -57.273 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -687.887664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.887664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.197704 (E_RNA) where: Base-Base interactions energy: -483.135 where: short stacking energy: -199.731 Base-Backbone interact. energy: 0.361 local terms energy: -205.424238 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -38.468 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -693.209111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.209111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.133467 (E_RNA) where: Base-Base interactions energy: -490.428 where: short stacking energy: -212.353 Base-Backbone interact. energy: -0.007 local terms energy: -203.698708 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -673.515888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.515888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.605995 (E_RNA) where: Base-Base interactions energy: -485.307 where: short stacking energy: -193.347 Base-Backbone interact. energy: -0.132 local terms energy: -188.167361 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -640.554379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.554379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.228127 (E_RNA) where: Base-Base interactions energy: -443.495 where: short stacking energy: -174.617 Base-Backbone interact. energy: 1.576 local terms energy: -199.309262 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -58.723 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -640.063413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.063413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.313112 (E_RNA) where: Base-Base interactions energy: -463.235 where: short stacking energy: -189.308 Base-Backbone interact. energy: 0.652 local terms energy: -177.730409 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -35.239 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -54.626 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -582.655475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.986543 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.236 local terms energy: -160.060502 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -536.268333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.268333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.347539 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.686 local terms energy: -140.486431 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -554.242733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.242733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.816349 (E_RNA) where: Base-Base interactions energy: -401.783 where: short stacking energy: -144.147 Base-Backbone interact. energy: -1.508 local terms energy: -151.525323 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -702.728294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.728294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.267724 (E_RNA) where: Base-Base interactions energy: -486.081 where: short stacking energy: -200.244 Base-Backbone interact. energy: -0.002 local terms energy: -217.184374 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -65.624 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -697.490355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.490355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.071763 (E_RNA) where: Base-Base interactions energy: -496.681 where: short stacking energy: -206.427 Base-Backbone interact. energy: -0.002 local terms energy: -201.388733 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -38.498 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -65.776 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -681.300435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.300435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.499892 (E_RNA) where: Base-Base interactions energy: -470.596 where: short stacking energy: -197.755 Base-Backbone interact. energy: -0.092 local terms energy: -210.811409 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -41.166 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -671.282788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.282788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.674214 (E_RNA) where: Base-Base interactions energy: -466.931 where: short stacking energy: -208.164 Base-Backbone interact. energy: -0.358 local terms energy: -204.385247 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -652.219987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.219987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.636037 (E_RNA) where: Base-Base interactions energy: -457.772 where: short stacking energy: -196.822 Base-Backbone interact. energy: -0.545 local terms energy: -194.318624 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -634.419090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.419090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.743841 (E_RNA) where: Base-Base interactions energy: -453.143 where: short stacking energy: -189.344 Base-Backbone interact. energy: 2.174 local terms energy: -183.774585 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -61.463 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -625.568357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.568357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.884634 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.095 local terms energy: -189.995656 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -595.767498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.767498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.971358 (E_RNA) where: Base-Base interactions energy: -442.315 where: short stacking energy: -179.066 Base-Backbone interact. energy: -0.929 local terms energy: -153.727844 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -590.261248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.736208 (E_RNA) where: Base-Base interactions energy: -434.813 where: short stacking energy: -170.930 Base-Backbone interact. energy: -0.762 local terms energy: -155.160631 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -56.506 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -553.293932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.293932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.320205 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.624 local terms energy: -159.639699 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -705.239269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.239269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.436887 (E_RNA) where: Base-Base interactions energy: -488.670 where: short stacking energy: -209.801 Base-Backbone interact. energy: -0.010 local terms energy: -216.756923 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -705.854118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.854118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.031067 (E_RNA) where: Base-Base interactions energy: -491.585 where: short stacking energy: -203.489 Base-Backbone interact. energy: -0.038 local terms energy: -214.407659 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -685.814704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.814704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.965591 (E_RNA) where: Base-Base interactions energy: -472.509 where: short stacking energy: -204.920 Base-Backbone interact. energy: -2.788 local terms energy: -210.668450 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -675.915892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.915892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.608371 (E_RNA) where: Base-Base interactions energy: -467.320 where: short stacking energy: -205.925 Base-Backbone interact. energy: -0.045 local terms energy: -209.243249 where: bonds (distance) C4'-P energy: -40.220 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -65.021 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -651.392434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.392434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.028313 (E_RNA) where: Base-Base interactions energy: -452.291 where: short stacking energy: -175.644 Base-Backbone interact. energy: -0.412 local terms energy: -199.326197 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -39.378 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -59.348 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -625.783992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.783992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.091716 (E_RNA) where: Base-Base interactions energy: -449.906 where: short stacking energy: -170.817 Base-Backbone interact. energy: -1.143 local terms energy: -175.043171 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -632.264393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.264393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.588900 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -176.508 Base-Backbone interact. energy: -0.323 local terms energy: -186.513566 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -55.466 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -624.255163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.255163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.460265 (E_RNA) where: Base-Base interactions energy: -442.007 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.139 local terms energy: -183.314185 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -573.253589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705604 (E_RNA) where: Base-Base interactions energy: -406.909 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.607 local terms energy: -166.189704 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -559.745563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.286797 (E_RNA) where: Base-Base interactions energy: -409.856 where: short stacking energy: -147.025 Base-Backbone interact. energy: 0.394 local terms energy: -150.824746 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -712.584890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.584890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.996317 (E_RNA) where: Base-Base interactions energy: -489.938 where: short stacking energy: -209.243 Base-Backbone interact. energy: -0.422 local terms energy: -222.636479 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -706.263982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.263982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.221921 (E_RNA) where: Base-Base interactions energy: -503.698 where: short stacking energy: -198.481 Base-Backbone interact. energy: -0.626 local terms energy: -202.897706 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -38.021 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -64.242 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -685.452910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.452910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.809334 (E_RNA) where: Base-Base interactions energy: -484.500 where: short stacking energy: -198.749 Base-Backbone interact. energy: -0.003 local terms energy: -201.305640 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -42.383 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -670.887365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.887365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.100345 (E_RNA) where: Base-Base interactions energy: -470.236 where: short stacking energy: -204.336 Base-Backbone interact. energy: -0.005 local terms energy: -200.859289 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -657.120580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.120580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.360577 (E_RNA) where: Base-Base interactions energy: -471.829 where: short stacking energy: -191.225 Base-Backbone interact. energy: -0.731 local terms energy: -184.801164 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -650.075819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.075819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.150232 (E_RNA) where: Base-Base interactions energy: -446.867 where: short stacking energy: -193.388 Base-Backbone interact. energy: 2.309 local terms energy: -205.591587 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -644.225329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.225329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.587001 (E_RNA) where: Base-Base interactions energy: -448.035 where: short stacking energy: -182.143 Base-Backbone interact. energy: 0.464 local terms energy: -197.016113 where: bonds (distance) C4'-P energy: -40.144 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -56.273 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -612.597791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.597791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.590444 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -174.442 Base-Backbone interact. energy: -0.520 local terms energy: -185.726166 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -57.126 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -593.959777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325110 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -159.841 Base-Backbone interact. energy: -0.117 local terms energy: -174.555487 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -56.396 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -542.923005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.923005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445074 (E_RNA) where: Base-Base interactions energy: -389.857 where: short stacking energy: -141.825 Base-Backbone interact. energy: -0.467 local terms energy: -153.121458 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -717.519445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.519445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.082964 (E_RNA) where: Base-Base interactions energy: -498.816 where: short stacking energy: -210.579 Base-Backbone interact. energy: -0.336 local terms energy: -218.930575 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -700.858658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.858658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.557767 (E_RNA) where: Base-Base interactions energy: -495.612 where: short stacking energy: -202.885 Base-Backbone interact. energy: -1.351 local terms energy: -204.594849 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -673.931041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.931041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.096011 (E_RNA) where: Base-Base interactions energy: -478.029 where: short stacking energy: -198.884 Base-Backbone interact. energy: -0.242 local terms energy: -195.825135 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -40.190 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -56.064 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -675.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.631260 (E_RNA) where: Base-Base interactions energy: -484.906 where: short stacking energy: -192.506 Base-Backbone interact. energy: -0.148 local terms energy: -190.576644 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -665.375052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.375052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.589784 (E_RNA) where: Base-Base interactions energy: -463.245 where: short stacking energy: -198.597 Base-Backbone interact. energy: -0.271 local terms energy: -202.073510 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -648.553797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.553797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.721137 (E_RNA) where: Base-Base interactions energy: -465.146 where: short stacking energy: -189.089 Base-Backbone interact. energy: 0.943 local terms energy: -185.518692 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -633.547782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.547782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.863142 (E_RNA) where: Base-Base interactions energy: -452.818 where: short stacking energy: -183.884 Base-Backbone interact. energy: -0.314 local terms energy: -180.730299 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -62.566 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -613.690673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.690673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.289195 (E_RNA) where: Base-Base interactions energy: -424.121 where: short stacking energy: -181.953 Base-Backbone interact. energy: 0.871 local terms energy: -191.039839 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -55.580 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -596.609137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.609137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.814240 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.252 local terms energy: -166.386639 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -566.985735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.985735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583819 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -156.294 Base-Backbone interact. energy: 3.801 local terms energy: -184.449863 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -36.836 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -706.799029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.799029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.433970 (E_RNA) where: Base-Base interactions energy: -499.584 where: short stacking energy: -215.435 Base-Backbone interact. energy: -0.021 local terms energy: -207.829249 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -38.119 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -64.336 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -698.152237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.152237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.577228 (E_RNA) where: Base-Base interactions energy: -485.320 where: short stacking energy: -199.865 Base-Backbone interact. energy: 0.054 local terms energy: -213.310828 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -60.120 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -675.499325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.499325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.987552 (E_RNA) where: Base-Base interactions energy: -477.505 where: short stacking energy: -209.889 Base-Backbone interact. energy: 0.415 local terms energy: -198.897913 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -64.414 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -667.104813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.104813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.361223 (E_RNA) where: Base-Base interactions energy: -477.068 where: short stacking energy: -187.955 Base-Backbone interact. energy: -0.101 local terms energy: -190.192269 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -60.398 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -667.808646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.808646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.383222 (E_RNA) where: Base-Base interactions energy: -473.174 where: short stacking energy: -192.761 Base-Backbone interact. energy: -0.105 local terms energy: -196.103562 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -59.009 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -642.674129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.674129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.918572 (E_RNA) where: Base-Base interactions energy: -452.121 where: short stacking energy: -189.568 Base-Backbone interact. energy: -0.007 local terms energy: -191.790182 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -614.205348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.205348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.266118 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -184.130 Base-Backbone interact. energy: -0.049 local terms energy: -180.852839 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -59.564 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -609.440559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.440559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.929964 (E_RNA) where: Base-Base interactions energy: -434.049 where: short stacking energy: -182.083 Base-Backbone interact. energy: -0.609 local terms energy: -175.272160 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -594.754191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.754191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.151555 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -173.663 Base-Backbone interact. energy: 0.851 local terms energy: -167.144031 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -535.281724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.281724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.513910 (E_RNA) where: Base-Base interactions energy: -376.580 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.588 local terms energy: -158.345708 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -703.616903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.616903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.202447 (E_RNA) where: Base-Base interactions energy: -497.029 where: short stacking energy: -203.932 Base-Backbone interact. energy: -0.052 local terms energy: -207.121766 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -686.698141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.698141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.075324 (E_RNA) where: Base-Base interactions energy: -479.847 where: short stacking energy: -192.596 Base-Backbone interact. energy: -0.438 local terms energy: -206.790034 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -61.774 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -698.341696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.341696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.136104 (E_RNA) where: Base-Base interactions energy: -490.882 where: short stacking energy: -198.200 Base-Backbone interact. energy: -0.143 local terms energy: -208.110991 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -65.363 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -672.364424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.364424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.952006 (E_RNA) where: Base-Base interactions energy: -475.677 where: short stacking energy: -195.556 Base-Backbone interact. energy: -0.051 local terms energy: -197.223810 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -59.950 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -650.621769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.621769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.986303 (E_RNA) where: Base-Base interactions energy: -455.806 where: short stacking energy: -202.009 Base-Backbone interact. energy: -0.085 local terms energy: -195.094513 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -616.816604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.816604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.569690 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -180.235 Base-Backbone interact. energy: -0.850 local terms energy: -188.725059 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -605.682832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.682832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.418564 (E_RNA) where: Base-Base interactions energy: -419.966 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.163 local terms energy: -186.289208 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -605.035548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.035548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.308077 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -182.633 Base-Backbone interact. energy: -0.098 local terms energy: -179.699221 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -605.506694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.506694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.247791 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -163.757 Base-Backbone interact. energy: 0.311 local terms energy: -180.952423 where: bonds (distance) C4'-P energy: -33.275 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -584.739981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.739981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.346692 (E_RNA) where: Base-Base interactions energy: -416.032 where: short stacking energy: -171.944 Base-Backbone interact. energy: -0.252 local terms energy: -169.062756 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -706.503418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.503418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.101180 (E_RNA) where: Base-Base interactions energy: -497.073 where: short stacking energy: -205.323 Base-Backbone interact. energy: -0.208 local terms energy: -209.820504 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -35.522 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -62.536 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -690.663877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.663877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.111462 (E_RNA) where: Base-Base interactions energy: -493.829 where: short stacking energy: -198.071 Base-Backbone interact. energy: -0.500 local terms energy: -196.781594 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -678.916595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.916595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.841743 (E_RNA) where: Base-Base interactions energy: -476.528 where: short stacking energy: -192.707 Base-Backbone interact. energy: -0.750 local terms energy: -202.563367 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -37.597 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -58.542 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -665.657908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.657908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.582247 (E_RNA) where: Base-Base interactions energy: -475.211 where: short stacking energy: -191.449 Base-Backbone interact. energy: -0.175 local terms energy: -191.196563 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -36.837 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -662.692539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.692539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.169049 (E_RNA) where: Base-Base interactions energy: -453.668 where: short stacking energy: -190.884 Base-Backbone interact. energy: 0.611 local terms energy: -210.111833 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -60.307 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -618.190308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.190308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.386534 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -180.556 Base-Backbone interact. energy: -0.209 local terms energy: -181.170271 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -634.869085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.869085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.162280 (E_RNA) where: Base-Base interactions energy: -457.546 where: short stacking energy: -189.429 Base-Backbone interact. energy: -0.258 local terms energy: -177.359035 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -595.437996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860147 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.134 local terms energy: -176.858937 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -589.804494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.804494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.216814 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.130 local terms energy: -171.930922 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -581.339831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.158601 (E_RNA) where: Base-Base interactions energy: -417.090 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.183 local terms energy: -164.885776 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -692.112059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.112059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.723544 (E_RNA) where: Base-Base interactions energy: -480.486 where: short stacking energy: -194.803 Base-Backbone interact. energy: -0.300 local terms energy: -211.937099 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -63.922 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -686.402364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.402364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.237453 (E_RNA) where: Base-Base interactions energy: -478.329 where: short stacking energy: -209.854 Base-Backbone interact. energy: -0.006 local terms energy: -208.903353 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -674.047980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.047980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.697786 (E_RNA) where: Base-Base interactions energy: -466.189 where: short stacking energy: -199.162 Base-Backbone interact. energy: -0.530 local terms energy: -207.978645 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -64.162 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -688.083663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.083663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.364244 (E_RNA) where: Base-Base interactions energy: -473.836 where: short stacking energy: -205.103 Base-Backbone interact. energy: -0.299 local terms energy: -214.228994 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -67.534 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -661.407597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.407597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.602525 (E_RNA) where: Base-Base interactions energy: -461.862 where: short stacking energy: -198.864 Base-Backbone interact. energy: 0.132 local terms energy: -199.872151 where: bonds (distance) C4'-P energy: -35.012 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -31.960 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -648.964746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.964746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.147472 (E_RNA) where: Base-Base interactions energy: -451.604 where: short stacking energy: -188.769 Base-Backbone interact. energy: -0.138 local terms energy: -197.405135 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -56.468 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -614.280489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.280489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.587440 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -183.247 Base-Backbone interact. energy: -0.455 local terms energy: -189.054299 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -55.280 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -600.955842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.955842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.070795 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -172.830 Base-Backbone interact. energy: -0.063 local terms energy: -178.861466 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -42.616 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -596.707226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.707226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.267700 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -173.441 Base-Backbone interact. energy: -0.986 local terms energy: -169.867007 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -53.473 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -588.869405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.869405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168555 (E_RNA) where: Base-Base interactions energy: -414.727 where: short stacking energy: -178.356 Base-Backbone interact. energy: -0.328 local terms energy: -175.113437 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -38.145 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -707.482902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.482902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.527655 (E_RNA) where: Base-Base interactions energy: -493.738 where: short stacking energy: -199.974 Base-Backbone interact. energy: -0.264 local terms energy: -213.525402 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -36.064 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -702.926895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.926895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.105852 (E_RNA) where: Base-Base interactions energy: -492.770 where: short stacking energy: -191.127 Base-Backbone interact. energy: -0.236 local terms energy: -210.100085 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -697.636683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.636683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.853964 (E_RNA) where: Base-Base interactions energy: -491.527 where: short stacking energy: -206.916 Base-Backbone interact. energy: 1.659 local terms energy: -207.985800 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -62.653 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -671.096940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.096940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.540103 (E_RNA) where: Base-Base interactions energy: -467.378 where: short stacking energy: -187.096 Base-Backbone interact. energy: -0.867 local terms energy: -204.294870 where: bonds (distance) C4'-P energy: -34.987 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -665.921599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.921599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.059279 (E_RNA) where: Base-Base interactions energy: -470.201 where: short stacking energy: -190.581 Base-Backbone interact. energy: 0.256 local terms energy: -197.114724 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -56.905 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -658.492894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.492894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.237224 (E_RNA) where: Base-Base interactions energy: -454.211 where: short stacking energy: -194.500 Base-Backbone interact. energy: -0.307 local terms energy: -204.719581 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -62.414 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -584.055640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.055640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.459541 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -153.192 Base-Backbone interact. energy: -0.283 local terms energy: -172.289724 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -613.065724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.065724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.727112 (E_RNA) where: Base-Base interactions energy: -435.960 where: short stacking energy: -168.926 Base-Backbone interact. energy: 3.008 local terms energy: -180.775559 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -607.075511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.075511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.379955 (E_RNA) where: Base-Base interactions energy: -450.629 where: short stacking energy: -183.223 Base-Backbone interact. energy: -0.269 local terms energy: -156.482518 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -563.198184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.198184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.940490 (E_RNA) where: Base-Base interactions energy: -415.327 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.408 local terms energy: -148.206140 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -54.716 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -707.194121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.194121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.797220 (E_RNA) where: Base-Base interactions energy: -498.074 where: short stacking energy: -207.909 Base-Backbone interact. energy: -0.203 local terms energy: -209.520036 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -38.283 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -61.467 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -708.650357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.650357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.903102 (E_RNA) where: Base-Base interactions energy: -502.607 where: short stacking energy: -196.510 Base-Backbone interact. energy: -1.071 local terms energy: -205.225978 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -61.965 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -678.958608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.958608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.511830 (E_RNA) where: Base-Base interactions energy: -484.529 where: short stacking energy: -213.570 Base-Backbone interact. energy: -0.002 local terms energy: -194.980461 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -67.566 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -660.205627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.205627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.671000 (E_RNA) where: Base-Base interactions energy: -478.011 where: short stacking energy: -192.508 Base-Backbone interact. energy: -0.118 local terms energy: -182.541817 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -43.176 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -654.083002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.083002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.682809 (E_RNA) where: Base-Base interactions energy: -456.580 where: short stacking energy: -190.419 Base-Backbone interact. energy: -0.130 local terms energy: -198.973380 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -35.386 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -643.254426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.254426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.450431 (E_RNA) where: Base-Base interactions energy: -461.896 where: short stacking energy: -194.834 Base-Backbone interact. energy: 0.751 local terms energy: -182.305424 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -580.912755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.398998 (E_RNA) where: Base-Base interactions energy: -419.480 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.365 local terms energy: -161.554492 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -621.228709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.228709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.075551 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.013 local terms energy: -187.919008 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -55.616 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -590.929411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340296 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.055 local terms energy: -176.131304 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -55.613 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -590.200654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.200654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.473027 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.169 local terms energy: -153.843689 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -53.225 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -708.668731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.668731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.000125 (E_RNA) where: Base-Base interactions energy: -498.231 where: short stacking energy: -207.840 Base-Backbone interact. energy: -0.300 local terms energy: -210.468647 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -63.660 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -697.540287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.540287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.574596 (E_RNA) where: Base-Base interactions energy: -493.445 where: short stacking energy: -195.138 Base-Backbone interact. energy: -0.128 local terms energy: -204.002058 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -692.461006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.461006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.281653 (E_RNA) where: Base-Base interactions energy: -478.720 where: short stacking energy: -197.234 Base-Backbone interact. energy: -0.123 local terms energy: -214.438947 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -646.877393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.877393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.224177 (E_RNA) where: Base-Base interactions energy: -453.649 where: short stacking energy: -177.867 Base-Backbone interact. energy: -0.425 local terms energy: -193.149796 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -53.449 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -664.939275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.939275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.655130 (E_RNA) where: Base-Base interactions energy: -459.372 where: short stacking energy: -196.896 Base-Backbone interact. energy: -0.072 local terms energy: -206.211207 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -635.117264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.117264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.690128 (E_RNA) where: Base-Base interactions energy: -455.111 where: short stacking energy: -173.571 Base-Backbone interact. energy: -0.155 local terms energy: -180.423904 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -603.885721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.885721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.141788 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.211 local terms energy: -177.771062 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -55.915 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -576.339117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.339117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.112497 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.221 local terms energy: -168.688762 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -46.561 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -596.457501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.457501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.733228 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -183.119 Base-Backbone interact. energy: -0.320 local terms energy: -160.562160 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -31.607 tors. eta vs tors. theta energy: -54.100 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -586.510922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162140 (E_RNA) where: Base-Base interactions energy: -428.015 where: short stacking energy: -172.829 Base-Backbone interact. energy: -0.061 local terms energy: -159.085680 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -52.551 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -700.633861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.633861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.081235 (E_RNA) where: Base-Base interactions energy: -501.767 where: short stacking energy: -209.158 Base-Backbone interact. energy: -0.474 local terms energy: -198.840075 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -63.855 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -710.546290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.546290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.855030 (E_RNA) where: Base-Base interactions energy: -494.293 where: short stacking energy: -209.073 Base-Backbone interact. energy: -0.358 local terms energy: -216.204517 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -688.562589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.562589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.510347 (E_RNA) where: Base-Base interactions energy: -485.440 where: short stacking energy: -196.001 Base-Backbone interact. energy: -0.027 local terms energy: -204.043517 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -62.721 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -683.721527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.721527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.862517 (E_RNA) where: Base-Base interactions energy: -472.472 where: short stacking energy: -198.030 Base-Backbone interact. energy: -0.062 local terms energy: -211.328680 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -60.832 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -645.162674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.162674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.582162 (E_RNA) where: Base-Base interactions energy: -464.485 where: short stacking energy: -184.910 Base-Backbone interact. energy: -0.383 local terms energy: -180.714286 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -615.995183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.995183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.300489 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -173.609 Base-Backbone interact. energy: 0.538 local terms energy: -176.428792 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -635.832136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.832136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.046550 (E_RNA) where: Base-Base interactions energy: -451.711 where: short stacking energy: -187.205 Base-Backbone interact. energy: -0.325 local terms energy: -184.010284 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -579.827754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.827754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066344 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -172.476 Base-Backbone interact. energy: -0.821 local terms energy: -152.636437 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -544.586932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.586932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.459608 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.406 local terms energy: -152.894571 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -569.161158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.759763 (E_RNA) where: Base-Base interactions energy: -400.010 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.054 local terms energy: -169.695921 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -702.605827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.605827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.672520 (E_RNA) where: Base-Base interactions energy: -498.950 where: short stacking energy: -200.699 Base-Backbone interact. energy: -0.608 local terms energy: -203.115164 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -59.552 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -690.847357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.847357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.977694 (E_RNA) where: Base-Base interactions energy: -488.858 where: short stacking energy: -210.997 Base-Backbone interact. energy: -0.249 local terms energy: -201.870313 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -694.525614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.525614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.495436 (E_RNA) where: Base-Base interactions energy: -491.478 where: short stacking energy: -212.483 Base-Backbone interact. energy: -0.036 local terms energy: -203.981792 where: bonds (distance) C4'-P energy: -37.597 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -61.544 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -667.846108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.846108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.106698 (E_RNA) where: Base-Base interactions energy: -470.507 where: short stacking energy: -194.908 Base-Backbone interact. energy: -0.001 local terms energy: -197.598625 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -655.979519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.979519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.564878 (E_RNA) where: Base-Base interactions energy: -451.471 where: short stacking energy: -193.677 Base-Backbone interact. energy: -2.844 local terms energy: -202.250457 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -636.740069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.740069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.322282 (E_RNA) where: Base-Base interactions energy: -442.511 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.122 local terms energy: -194.689337 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.072 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -635.696416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.696416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.250670 (E_RNA) where: Base-Base interactions energy: -446.458 where: short stacking energy: -186.922 Base-Backbone interact. energy: -0.320 local terms energy: -189.472717 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -33.315 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -595.262319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952178 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -180.958 Base-Backbone interact. energy: -0.091 local terms energy: -167.084245 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -572.394616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.394616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.923326 (E_RNA) where: Base-Base interactions energy: -405.252 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.240 local terms energy: -167.430904 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -540.463877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696504 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.573 local terms energy: -172.042384 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -702.752492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.752492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.243001 (E_RNA) where: Base-Base interactions energy: -508.487 where: short stacking energy: -210.558 Base-Backbone interact. energy: -0.144 local terms energy: -194.611655 where: bonds (distance) C4'-P energy: -39.890 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -685.612497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.612497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.860571 (E_RNA) where: Base-Base interactions energy: -479.999 where: short stacking energy: -203.481 Base-Backbone interact. energy: -0.007 local terms energy: -205.853979 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -65.218 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -693.641039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.641039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.162920 (E_RNA) where: Base-Base interactions energy: -481.937 where: short stacking energy: -207.815 Base-Backbone interact. energy: -0.002 local terms energy: -212.224265 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -679.484244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.484244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.056292 (E_RNA) where: Base-Base interactions energy: -475.017 where: short stacking energy: -213.879 Base-Backbone interact. energy: -0.010 local terms energy: -205.029514 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -677.691415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.691415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.797183 (E_RNA) where: Base-Base interactions energy: -483.124 where: short stacking energy: -199.436 Base-Backbone interact. energy: -0.012 local terms energy: -194.660642 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -59.266 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -647.927066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.927066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.893189 (E_RNA) where: Base-Base interactions energy: -459.495 where: short stacking energy: -192.758 Base-Backbone interact. energy: -0.007 local terms energy: -189.391116 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -60.575 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -632.147935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.147935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.683171 (E_RNA) where: Base-Base interactions energy: -448.413 where: short stacking energy: -193.265 Base-Backbone interact. energy: -0.267 local terms energy: -184.003103 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -60.504 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -597.714454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.714454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.480820 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -178.178 Base-Backbone interact. energy: -0.128 local terms energy: -158.254493 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -558.622614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.622614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.501812 (E_RNA) where: Base-Base interactions energy: -401.291 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.443 local terms energy: -159.767879 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -544.524551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.524551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.237586 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.596 local terms energy: -161.586322 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -713.111384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.111384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.675229 (E_RNA) where: Base-Base interactions energy: -496.717 where: short stacking energy: -213.116 Base-Backbone interact. energy: -0.024 local terms energy: -216.934788 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -65.516 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -685.219342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.219342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.708107 (E_RNA) where: Base-Base interactions energy: -480.503 where: short stacking energy: -209.101 Base-Backbone interact. energy: -0.324 local terms energy: -204.881311 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -674.168492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.168492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.477431 (E_RNA) where: Base-Base interactions energy: -471.632 where: short stacking energy: -205.911 Base-Backbone interact. energy: -0.213 local terms energy: -202.632748 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -64.835 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -675.902445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.902445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.556716 (E_RNA) where: Base-Base interactions energy: -484.973 where: short stacking energy: -205.076 Base-Backbone interact. energy: -0.058 local terms energy: -191.526550 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -61.924 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -652.270257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.270257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.580128 (E_RNA) where: Base-Base interactions energy: -464.136 where: short stacking energy: -191.979 Base-Backbone interact. energy: -0.694 local terms energy: -187.750082 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -58.223 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -655.048247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.048247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.222616 (E_RNA) where: Base-Base interactions energy: -459.687 where: short stacking energy: -189.928 Base-Backbone interact. energy: -0.134 local terms energy: -195.401622 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -39.354 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -624.815984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.815984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.202629 (E_RNA) where: Base-Base interactions energy: -445.658 where: short stacking energy: -178.124 Base-Backbone interact. energy: -0.256 local terms energy: -179.288495 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -53.000 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -607.776365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.776365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070935 (E_RNA) where: Base-Base interactions energy: -445.178 where: short stacking energy: -187.337 Base-Backbone interact. energy: -0.304 local terms energy: -162.589585 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -573.142211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.142211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131434 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -159.277 Base-Backbone interact. energy: 0.298 local terms energy: -159.064650 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -545.039968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.600309 (E_RNA) where: Base-Base interactions energy: -391.952 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.054 local terms energy: -153.594252 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -711.227299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.227299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.613173 (E_RNA) where: Base-Base interactions energy: -489.895 where: short stacking energy: -213.229 Base-Backbone interact. energy: 1.710 local terms energy: -223.428690 where: bonds (distance) C4'-P energy: -35.607 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -695.388323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.388323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.416874 (E_RNA) where: Base-Base interactions energy: -491.672 where: short stacking energy: -195.755 Base-Backbone interact. energy: -1.592 local terms energy: -202.153298 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -686.474718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.474718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.797094 (E_RNA) where: Base-Base interactions energy: -480.727 where: short stacking energy: -208.504 Base-Backbone interact. energy: 1.183 local terms energy: -207.253301 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -62.916 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -670.064471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.064471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.332824 (E_RNA) where: Base-Base interactions energy: -469.269 where: short stacking energy: -197.929 Base-Backbone interact. energy: -0.147 local terms energy: -200.917078 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -658.909391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.909391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.456914 (E_RNA) where: Base-Base interactions energy: -458.394 where: short stacking energy: -183.598 Base-Backbone interact. energy: 0.692 local terms energy: -201.755187 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -40.664 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -61.390 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -643.993907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.993907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.408775 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -200.112 Base-Backbone interact. energy: -0.375 local terms energy: -191.979266 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -624.541373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.541373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.551223 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.149 local terms energy: -180.368639 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -37.178 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -51.581 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -601.168567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.168567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651524 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.299 local terms energy: -165.068193 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -611.031168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.031168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125225 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -181.539 Base-Backbone interact. energy: -0.113 local terms energy: -171.057262 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -546.266684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.151114 (E_RNA) where: Base-Base interactions energy: -385.887 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.433 local terms energy: -160.831413 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -707.089404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.089404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.408341 (E_RNA) where: Base-Base interactions energy: -492.707 where: short stacking energy: -218.975 Base-Backbone interact. energy: -0.113 local terms energy: -214.588007 where: bonds (distance) C4'-P energy: -41.013 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -65.595 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -687.993905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.993905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.331367 (E_RNA) where: Base-Base interactions energy: -494.908 where: short stacking energy: -199.356 Base-Backbone interact. energy: -0.011 local terms energy: -193.412317 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -62.784 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -682.451520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.451520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.057583 (E_RNA) where: Base-Base interactions energy: -484.181 where: short stacking energy: -207.940 Base-Backbone interact. energy: 0.012 local terms energy: -198.888323 where: bonds (distance) C4'-P energy: -34.535 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -63.731 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -673.984786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.984786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.153510 (E_RNA) where: Base-Base interactions energy: -470.205 where: short stacking energy: -199.489 Base-Backbone interact. energy: 0.695 local terms energy: -204.643538 where: bonds (distance) C4'-P energy: -34.206 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -40.347 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -652.790408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.790408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.111975 (E_RNA) where: Base-Base interactions energy: -455.762 where: short stacking energy: -188.631 Base-Backbone interact. energy: -0.680 local terms energy: -196.670135 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -57.166 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -631.286792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.286792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.171282 (E_RNA) where: Base-Base interactions energy: -444.279 where: short stacking energy: -179.052 Base-Backbone interact. energy: -0.188 local terms energy: -187.704413 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -631.682986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.682986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.183256 (E_RNA) where: Base-Base interactions energy: -441.364 where: short stacking energy: -172.550 Base-Backbone interact. energy: -0.047 local terms energy: -190.772560 where: bonds (distance) C4'-P energy: -35.670 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -602.224061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.224061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.307132 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -171.519 Base-Backbone interact. energy: 1.425 local terms energy: -176.423053 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -570.387175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.387175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.894549 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.712 local terms energy: -168.134193 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -614.606691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.606691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.538355 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.061 local terms energy: -174.397972 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -710.618197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.618197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.833774 (E_RNA) where: Base-Base interactions energy: -495.865 where: short stacking energy: -198.865 Base-Backbone interact. energy: -0.578 local terms energy: -214.390896 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -64.098 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -696.845698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.845698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.019044 (E_RNA) where: Base-Base interactions energy: -482.664 where: short stacking energy: -199.354 Base-Backbone interact. energy: -0.264 local terms energy: -214.090636 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -38.003 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -686.525039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.525039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.835810 (E_RNA) where: Base-Base interactions energy: -477.323 where: short stacking energy: -202.426 Base-Backbone interact. energy: 1.332 local terms energy: -210.845393 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -677.536148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.536148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.759539 (E_RNA) where: Base-Base interactions energy: -477.403 where: short stacking energy: -201.077 Base-Backbone interact. energy: -0.295 local terms energy: -200.061474 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -39.184 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -654.730124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.730124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.356678 (E_RNA) where: Base-Base interactions energy: -464.768 where: short stacking energy: -187.614 Base-Backbone interact. energy: 0.965 local terms energy: -191.553808 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -63.310 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -656.558865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.558865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.146044 (E_RNA) where: Base-Base interactions energy: -450.964 where: short stacking energy: -193.232 Base-Backbone interact. energy: -0.317 local terms energy: -205.865504 where: bonds (distance) C4'-P energy: -40.436 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -626.362163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.362163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.497333 (E_RNA) where: Base-Base interactions energy: -441.968 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.079 local terms energy: -184.450757 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -597.162041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.162041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.294528 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.187 local terms energy: -177.943589 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -589.717759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.973153 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.470 local terms energy: -175.935565 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -34.805 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -612.049889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.049889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.830472 (E_RNA) where: Base-Base interactions energy: -431.801 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.179 local terms energy: -180.849769 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -705.795475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.795475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.450766 (E_RNA) where: Base-Base interactions energy: -507.575 where: short stacking energy: -207.225 Base-Backbone interact. energy: 0.278 local terms energy: -199.152993 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -33.617 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -62.429 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -691.746955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.746955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.230933 (E_RNA) where: Base-Base interactions energy: -490.622 where: short stacking energy: -217.024 Base-Backbone interact. energy: -0.005 local terms energy: -201.603752 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -61.963 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -675.934602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.934602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.100518 (E_RNA) where: Base-Base interactions energy: -468.521 where: short stacking energy: -195.088 Base-Backbone interact. energy: -0.133 local terms energy: -207.446384 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -62.667 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -665.563926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.563926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.724441 (E_RNA) where: Base-Base interactions energy: -480.379 where: short stacking energy: -202.179 Base-Backbone interact. energy: -0.052 local terms energy: -185.293116 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -37.186 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -649.409857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.409857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.974309 (E_RNA) where: Base-Base interactions energy: -464.711 where: short stacking energy: -190.587 Base-Backbone interact. energy: -0.356 local terms energy: -184.908182 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -662.044816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.044816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.479430 (E_RNA) where: Base-Base interactions energy: -473.115 where: short stacking energy: -201.330 Base-Backbone interact. energy: -0.187 local terms energy: -189.177306 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -608.258211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.258211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.550840 (E_RNA) where: Base-Base interactions energy: -425.089 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.197 local terms energy: -183.265210 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -631.052650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.052650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.182622 (E_RNA) where: Base-Base interactions energy: -449.067 where: short stacking energy: -180.934 Base-Backbone interact. energy: -0.024 local terms energy: -182.092396 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -57.431 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -595.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.002529 (E_RNA) where: Base-Base interactions energy: -425.633 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.553 local terms energy: -169.817064 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -576.455362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.455362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.852553 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.447 local terms energy: -163.773824 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -703.789117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.789117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.993022 (E_RNA) where: Base-Base interactions energy: -482.516 where: short stacking energy: -212.972 Base-Backbone interact. energy: -0.059 local terms energy: -221.418154 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -702.603461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.603461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.898225 (E_RNA) where: Base-Base interactions energy: -499.292 where: short stacking energy: -214.687 Base-Backbone interact. energy: -0.439 local terms energy: -203.166570 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -677.025284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.025284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.189308 (E_RNA) where: Base-Base interactions energy: -476.501 where: short stacking energy: -197.692 Base-Backbone interact. energy: 0.062 local terms energy: -200.750281 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -664.886758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.886758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.208081 (E_RNA) where: Base-Base interactions energy: -467.725 where: short stacking energy: -191.159 Base-Backbone interact. energy: -0.754 local terms energy: -196.729579 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -61.445 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -668.884532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.884532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.946123 (E_RNA) where: Base-Base interactions energy: -474.121 where: short stacking energy: -200.922 Base-Backbone interact. energy: -0.250 local terms energy: -194.575874 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -647.613987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.613987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.773832 (E_RNA) where: Base-Base interactions energy: -461.735 where: short stacking energy: -196.762 Base-Backbone interact. energy: -0.001 local terms energy: -186.037817 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -64.960 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -633.133095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.133095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.609073 (E_RNA) where: Base-Base interactions energy: -448.929 where: short stacking energy: -184.253 Base-Backbone interact. energy: -0.134 local terms energy: -184.546690 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -60.667 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -580.472950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.472950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.777851 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -173.383 Base-Backbone interact. energy: -0.367 local terms energy: -160.172541 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -606.744610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.137216 (E_RNA) where: Base-Base interactions energy: -427.948 where: short stacking energy: -164.699 Base-Backbone interact. energy: 0.158 local terms energy: -179.347053 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -573.048647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986651 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.822 local terms energy: -161.672294 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -711.609156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.609156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.851199 (E_RNA) where: Base-Base interactions energy: -487.959 where: short stacking energy: -215.724 Base-Backbone interact. energy: -0.125 local terms energy: -223.767067 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -67.517 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -690.720880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.720880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.115939 (E_RNA) where: Base-Base interactions energy: -489.119 where: short stacking energy: -196.653 Base-Backbone interact. energy: 0.415 local terms energy: -202.411956 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -57.323 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -683.961115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.961115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.259386 (E_RNA) where: Base-Base interactions energy: -467.817 where: short stacking energy: -198.682 Base-Backbone interact. energy: -0.058 local terms energy: -216.384051 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -670.411173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.411173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.827974 (E_RNA) where: Base-Base interactions energy: -455.263 where: short stacking energy: -193.235 Base-Backbone interact. energy: -0.349 local terms energy: -215.215309 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -654.457962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.457962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.090004 (E_RNA) where: Base-Base interactions energy: -467.854 where: short stacking energy: -196.362 Base-Backbone interact. energy: -0.005 local terms energy: -187.231003 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -638.700148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.700148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.936332 (E_RNA) where: Base-Base interactions energy: -452.684 where: short stacking energy: -187.121 Base-Backbone interact. energy: -0.146 local terms energy: -186.106107 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -34.017 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -59.397 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -614.238842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.238842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.605372 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -183.617 Base-Backbone interact. energy: -0.097 local terms energy: -179.963541 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -61.266 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -572.879557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.879557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.347818 (E_RNA) where: Base-Base interactions energy: -407.089 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.673 local terms energy: -165.586115 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -598.839811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227832 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -172.721 Base-Backbone interact. energy: -0.049 local terms energy: -170.247447 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -54.515 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -589.525020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.525020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.439825 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -175.344 Base-Backbone interact. energy: -0.077 local terms energy: -163.563874 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -711.048847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.048847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.571737 (E_RNA) where: Base-Base interactions energy: -501.074 where: short stacking energy: -206.537 Base-Backbone interact. energy: 0.133 local terms energy: -210.631088 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -67.598 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -692.524125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.524125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.691075 (E_RNA) where: Base-Base interactions energy: -489.959 where: short stacking energy: -201.381 Base-Backbone interact. energy: -0.164 local terms energy: -202.568208 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -60.793 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -679.637944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.637944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.843512 (E_RNA) where: Base-Base interactions energy: -479.390 where: short stacking energy: -202.621 Base-Backbone interact. energy: -0.076 local terms energy: -200.377796 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -677.614874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.614874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.568406 (E_RNA) where: Base-Base interactions energy: -476.167 where: short stacking energy: -195.674 Base-Backbone interact. energy: 0.314 local terms energy: -202.715583 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -33.340 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -60.221 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -649.034608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.034608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.285466 (E_RNA) where: Base-Base interactions energy: -461.042 where: short stacking energy: -195.569 Base-Backbone interact. energy: -0.027 local terms energy: -188.216202 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -647.278240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.278240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.636135 (E_RNA) where: Base-Base interactions energy: -457.514 where: short stacking energy: -190.577 Base-Backbone interact. energy: -0.105 local terms energy: -190.017702 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -63.097 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -631.040308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.040308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.326913 (E_RNA) where: Base-Base interactions energy: -449.467 where: short stacking energy: -181.254 Base-Backbone interact. energy: -0.022 local terms energy: -181.837950 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -59.777 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -615.478483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.478483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.736531 (E_RNA) where: Base-Base interactions energy: -441.786 where: short stacking energy: -181.801 Base-Backbone interact. energy: -0.473 local terms energy: -173.477875 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -52.804 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -543.317707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.317707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.947993 (E_RNA) where: Base-Base interactions energy: -391.666 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.493 local terms energy: -151.788333 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -580.693333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.693333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052383 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.078 local terms energy: -155.085296 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -717.115093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.115093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.839339 (E_RNA) where: Base-Base interactions energy: -503.866 where: short stacking energy: -208.400 Base-Backbone interact. energy: -0.007 local terms energy: -213.966119 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -65.249 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -690.936141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.936141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.480283 (E_RNA) where: Base-Base interactions energy: -482.070 where: short stacking energy: -200.978 Base-Backbone interact. energy: -0.117 local terms energy: -209.292725 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -669.822256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.822256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.151343 (E_RNA) where: Base-Base interactions energy: -466.132 where: short stacking energy: -191.719 Base-Backbone interact. energy: -0.400 local terms energy: -203.618529 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -57.986 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -664.436096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.436096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.597724 (E_RNA) where: Base-Base interactions energy: -477.841 where: short stacking energy: -209.897 Base-Backbone interact. energy: -0.002 local terms energy: -186.754618 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -64.370 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -639.945433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.945433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.116046 (E_RNA) where: Base-Base interactions energy: -458.336 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.234 local terms energy: -181.546421 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -643.601981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.601981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.748569 (E_RNA) where: Base-Base interactions energy: -452.065 where: short stacking energy: -188.325 Base-Backbone interact. energy: -0.188 local terms energy: -191.495622 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -60.529 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -635.367030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.367030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.394121 (E_RNA) where: Base-Base interactions energy: -449.034 where: short stacking energy: -190.858 Base-Backbone interact. energy: -0.310 local terms energy: -187.050277 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -59.472 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -616.104656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.104656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.313067 (E_RNA) where: Base-Base interactions energy: -451.508 where: short stacking energy: -168.844 Base-Backbone interact. energy: -1.153 local terms energy: -163.651891 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -609.475956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.475956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.218081 (E_RNA) where: Base-Base interactions energy: -431.786 where: short stacking energy: -185.906 Base-Backbone interact. energy: -0.259 local terms energy: -178.173623 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -55.992 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -523.282742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.282742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.950667 (E_RNA) where: Base-Base interactions energy: -369.842 where: short stacking energy: -133.730 Base-Backbone interact. energy: -0.040 local terms energy: -158.068510 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 4.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -705.963836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.963836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.066470 (E_RNA) where: Base-Base interactions energy: -494.497 where: short stacking energy: -212.541 Base-Backbone interact. energy: -0.006 local terms energy: -211.563634 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -709.452659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.452659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.864708 (E_RNA) where: Base-Base interactions energy: -500.731 where: short stacking energy: -205.063 Base-Backbone interact. energy: -1.105 local terms energy: -208.028314 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -62.420 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -663.471552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.471552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.774064 (E_RNA) where: Base-Base interactions energy: -456.381 where: short stacking energy: -185.369 Base-Backbone interact. energy: 0.234 local terms energy: -207.627028 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -56.836 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -665.169505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.169505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.303566 (E_RNA) where: Base-Base interactions energy: -463.110 where: short stacking energy: -191.195 Base-Backbone interact. energy: -0.158 local terms energy: -202.035424 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -614.398395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.398395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.622261 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.159 local terms energy: -181.029547 where: bonds (distance) C4'-P energy: -36.624 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -649.027909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.027909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.363277 (E_RNA) where: Base-Base interactions energy: -464.907 where: short stacking energy: -188.140 Base-Backbone interact. energy: -0.026 local terms energy: -184.429926 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -599.657828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.657828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.775181 (E_RNA) where: Base-Base interactions energy: -423.547 where: short stacking energy: -163.278 Base-Backbone interact. energy: 0.268 local terms energy: -176.496336 where: bonds (distance) C4'-P energy: -36.434 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -610.615572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.615572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.098051 (E_RNA) where: Base-Base interactions energy: -433.467 where: short stacking energy: -181.213 Base-Backbone interact. energy: -0.258 local terms energy: -177.372373 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -600.759451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.967418 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.983 local terms energy: -165.104903 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -59.462 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -539.101509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.101509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.323305 (E_RNA) where: Base-Base interactions energy: -402.504 where: short stacking energy: -151.379 Base-Backbone interact. energy: 3.566 local terms energy: -141.384964 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -713.075848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.075848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.539984 (E_RNA) where: Base-Base interactions energy: -505.640 where: short stacking energy: -205.131 Base-Backbone interact. energy: -0.028 local terms energy: -207.872002 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -61.784 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -707.895251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.895251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.246215 (E_RNA) where: Base-Base interactions energy: -496.615 where: short stacking energy: -206.698 Base-Backbone interact. energy: -0.023 local terms energy: -211.608607 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -674.579134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.579134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.766694 (E_RNA) where: Base-Base interactions energy: -474.406 where: short stacking energy: -194.554 Base-Backbone interact. energy: -0.076 local terms energy: -200.285256 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -35.752 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -56.044 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -655.873110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.873110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.930355 (E_RNA) where: Base-Base interactions energy: -462.540 where: short stacking energy: -198.341 Base-Backbone interact. energy: -1.217 local terms energy: -192.173305 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -38.089 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -646.068997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.068997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.258821 (E_RNA) where: Base-Base interactions energy: -447.359 where: short stacking energy: -186.421 Base-Backbone interact. energy: 1.894 local terms energy: -200.793968 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -62.986 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -599.789346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.789346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102756 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.640 local terms energy: -172.155984 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -612.356461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.356461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.601811 (E_RNA) where: Base-Base interactions energy: -433.156 where: short stacking energy: -174.600 Base-Backbone interact. energy: -0.210 local terms energy: -179.235800 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -37.588 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -603.698774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.698774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.996455 (E_RNA) where: Base-Base interactions energy: -432.316 where: short stacking energy: -167.456 Base-Backbone interact. energy: -1.174 local terms energy: -170.506450 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -570.698871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298814 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.115 local terms energy: -162.668989 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -603.883012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.883012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.356161 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -162.497 Base-Backbone interact. energy: 1.958 local terms energy: -178.340774 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -54.108 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -708.873690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.873690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.295262 (E_RNA) where: Base-Base interactions energy: -503.032 where: short stacking energy: -208.611 Base-Backbone interact. energy: -0.139 local terms energy: -206.124909 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -701.363838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.363838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.624147 (E_RNA) where: Base-Base interactions energy: -486.085 where: short stacking energy: -197.600 Base-Backbone interact. energy: -1.995 local terms energy: -213.543487 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -67.466 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -700.511757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.511757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.907189 (E_RNA) where: Base-Base interactions energy: -490.866 where: short stacking energy: -203.035 Base-Backbone interact. energy: -0.141 local terms energy: -209.900464 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -647.937144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.937144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.481642 (E_RNA) where: Base-Base interactions energy: -458.213 where: short stacking energy: -176.493 Base-Backbone interact. energy: -0.214 local terms energy: -190.055084 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -56.018 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -668.546474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.546474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.839540 (E_RNA) where: Base-Base interactions energy: -470.798 where: short stacking energy: -195.886 Base-Backbone interact. energy: -0.248 local terms energy: -197.792894 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -638.385370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.385370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.517888 (E_RNA) where: Base-Base interactions energy: -457.753 where: short stacking energy: -179.512 Base-Backbone interact. energy: -0.552 local terms energy: -180.212815 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -576.551378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.551378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.910415 (E_RNA) where: Base-Base interactions energy: -409.650 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.264 local terms energy: -166.996157 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -591.395649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.645419 (E_RNA) where: Base-Base interactions energy: -419.950 where: short stacking energy: -164.075 Base-Backbone interact. energy: 1.668 local terms energy: -173.363160 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -571.757681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.757681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.265959 (E_RNA) where: Base-Base interactions energy: -404.999 where: short stacking energy: -164.810 Base-Backbone interact. energy: 3.896 local terms energy: -171.162481 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -611.081316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.081316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.945309 (E_RNA) where: Base-Base interactions energy: -445.382 where: short stacking energy: -184.208 Base-Backbone interact. energy: -0.006 local terms energy: -167.556824 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -707.252666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.252666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.070341 (E_RNA) where: Base-Base interactions energy: -486.813 where: short stacking energy: -198.452 Base-Backbone interact. energy: -0.254 local terms energy: -221.002721 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -702.898400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.898400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.129344 (E_RNA) where: Base-Base interactions energy: -494.567 where: short stacking energy: -213.206 Base-Backbone interact. energy: -2.907 local terms energy: -205.655358 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -65.317 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -686.115088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.115088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.405422 (E_RNA) where: Base-Base interactions energy: -483.813 where: short stacking energy: -202.541 Base-Backbone interact. energy: -0.036 local terms energy: -202.556253 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -64.226 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -672.560612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.560612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.684093 (E_RNA) where: Base-Base interactions energy: -471.505 where: short stacking energy: -192.545 Base-Backbone interact. energy: -0.064 local terms energy: -203.115253 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -639.230036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.230036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.566258 (E_RNA) where: Base-Base interactions energy: -453.942 where: short stacking energy: -176.427 Base-Backbone interact. energy: -0.428 local terms energy: -185.195777 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -52.803 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -658.184681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.184681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.151426 (E_RNA) where: Base-Base interactions energy: -460.491 where: short stacking energy: -189.291 Base-Backbone interact. energy: -0.861 local terms energy: -197.798717 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -625.301453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.301453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.174396 (E_RNA) where: Base-Base interactions energy: -431.649 where: short stacking energy: -186.863 Base-Backbone interact. energy: -0.075 local terms energy: -194.450907 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -580.377351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.377351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909698 (E_RNA) where: Base-Base interactions energy: -415.543 where: short stacking energy: -165.463 Base-Backbone interact. energy: 0.695 local terms energy: -166.061052 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -30.223 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -606.913120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.913120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.971902 (E_RNA) where: Base-Base interactions energy: -447.512 where: short stacking energy: -178.341 Base-Backbone interact. energy: -0.218 local terms energy: -160.241056 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -540.395953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.395953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.984016 (E_RNA) where: Base-Base interactions energy: -367.042 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.691 local terms energy: -173.251586 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -706.912224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.912224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.104566 (E_RNA) where: Base-Base interactions energy: -498.129 where: short stacking energy: -206.495 Base-Backbone interact. energy: -0.011 local terms energy: -209.964490 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -34.629 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -701.033891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.033891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.533123 (E_RNA) where: Base-Base interactions energy: -494.297 where: short stacking energy: -210.985 Base-Backbone interact. energy: -0.558 local terms energy: -206.678195 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -62.648 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -700.431957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.431957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.722956 (E_RNA) where: Base-Base interactions energy: -485.622 where: short stacking energy: -216.533 Base-Backbone interact. energy: -0.666 local terms energy: -214.435099 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -673.729715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.729715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.076586 (E_RNA) where: Base-Base interactions energy: -466.751 where: short stacking energy: -190.765 Base-Backbone interact. energy: 0.543 local terms energy: -207.868269 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -639.941398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.941398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.219163 (E_RNA) where: Base-Base interactions energy: -452.825 where: short stacking energy: -175.261 Base-Backbone interact. energy: -0.539 local terms energy: -186.854882 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -54.396 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -630.011428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.011428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.602277 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -184.881 Base-Backbone interact. energy: -0.386 local terms energy: -195.421919 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -61.736 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -632.715279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.715279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.061531 (E_RNA) where: Base-Base interactions energy: -454.003 where: short stacking energy: -194.976 Base-Backbone interact. energy: -0.109 local terms energy: -178.949815 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -63.409 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -602.454411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.454411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632348 (E_RNA) where: Base-Base interactions energy: -434.114 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.159 local terms energy: -168.359646 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -34.462 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -559.656614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743106 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.320 local terms energy: -159.215413 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -521.462146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.462146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.103305 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -138.327 Base-Backbone interact. energy: 1.452 local terms energy: -151.610963 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -40.224 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -703.859567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.859567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.651480 (E_RNA) where: Base-Base interactions energy: -490.256 where: short stacking energy: -216.965 Base-Backbone interact. energy: -0.298 local terms energy: -214.097615 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -700.533824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.533824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.116337 (E_RNA) where: Base-Base interactions energy: -484.467 where: short stacking energy: -200.623 Base-Backbone interact. energy: -0.490 local terms energy: -216.159899 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -66.055 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -688.353670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.353670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.992161 (E_RNA) where: Base-Base interactions energy: -485.428 where: short stacking energy: -207.438 Base-Backbone interact. energy: 0.015 local terms energy: -203.579605 where: bonds (distance) C4'-P energy: -37.520 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -659.241257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.241257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.029808 (E_RNA) where: Base-Base interactions energy: -462.342 where: short stacking energy: -189.812 Base-Backbone interact. energy: -0.350 local terms energy: -197.337589 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -643.333106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.333106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.567716 (E_RNA) where: Base-Base interactions energy: -457.462 where: short stacking energy: -195.592 Base-Backbone interact. energy: -0.014 local terms energy: -186.092415 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -59.054 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -644.230993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.230993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.268619 (E_RNA) where: Base-Base interactions energy: -459.092 where: short stacking energy: -178.800 Base-Backbone interact. energy: -0.010 local terms energy: -186.166751 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -55.915 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -625.329227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.329227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.831109 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.090 local terms energy: -180.654136 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -58.855 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -605.992285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.992285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.382128 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -158.683 Base-Backbone interact. energy: 0.283 local terms energy: -200.051601 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -552.389305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.389305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.107155 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.248 local terms energy: -149.195669 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -549.976647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.902250 (E_RNA) where: Base-Base interactions energy: -385.363 where: short stacking energy: -150.443 Base-Backbone interact. energy: -0.391 local terms energy: -165.148840 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -698.363619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.363619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.575081 (E_RNA) where: Base-Base interactions energy: -479.536 where: short stacking energy: -198.180 Base-Backbone interact. energy: -0.313 local terms energy: -218.726156 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -61.843 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -699.268765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.268765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.400790 (E_RNA) where: Base-Base interactions energy: -494.328 where: short stacking energy: -204.188 Base-Backbone interact. energy: 0.524 local terms energy: -205.596777 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -688.568996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.568996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.626838 (E_RNA) where: Base-Base interactions energy: -475.165 where: short stacking energy: -202.951 Base-Backbone interact. energy: -0.031 local terms energy: -213.430281 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -66.584 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -672.091471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.091471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.497316 (E_RNA) where: Base-Base interactions energy: -465.642 where: short stacking energy: -198.205 Base-Backbone interact. energy: -0.088 local terms energy: -206.767246 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -653.880060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.880060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.268615 (E_RNA) where: Base-Base interactions energy: -470.089 where: short stacking energy: -187.551 Base-Backbone interact. energy: -0.553 local terms energy: -183.627383 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -61.487 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -646.468540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.468540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.662290 (E_RNA) where: Base-Base interactions energy: -455.472 where: short stacking energy: -179.863 Base-Backbone interact. energy: -0.175 local terms energy: -191.015971 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -34.525 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -59.487 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -626.421887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.421887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.522117 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -178.346 Base-Backbone interact. energy: -0.015 local terms energy: -187.282485 where: bonds (distance) C4'-P energy: -34.448 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -57.769 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -608.836672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.836672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.203633 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -185.683 Base-Backbone interact. energy: -0.130 local terms energy: -174.598851 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -559.214103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.214103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.774142 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -157.428 Base-Backbone interact. energy: 0.885 local terms energy: -173.055296 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -562.518745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.518745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.953810 (E_RNA) where: Base-Base interactions energy: -398.828 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.214 local terms energy: -163.911989 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -709.685346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.685346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.894989 (E_RNA) where: Base-Base interactions energy: -502.122 where: short stacking energy: -206.343 Base-Backbone interact. energy: -0.036 local terms energy: -207.737294 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -65.027 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -695.484759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.484759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.717139 (E_RNA) where: Base-Base interactions energy: -497.273 where: short stacking energy: -202.122 Base-Backbone interact. energy: -0.294 local terms energy: -198.150075 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -688.222877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.222877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.741788 (E_RNA) where: Base-Base interactions energy: -480.050 where: short stacking energy: -205.019 Base-Backbone interact. energy: -0.048 local terms energy: -208.643699 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -65.497 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -672.913440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.913440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.388783 (E_RNA) where: Base-Base interactions energy: -466.867 where: short stacking energy: -198.280 Base-Backbone interact. energy: -0.322 local terms energy: -206.199760 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -38.556 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -64.681 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -662.808055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.808055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.962745 (E_RNA) where: Base-Base interactions energy: -464.464 where: short stacking energy: -183.627 Base-Backbone interact. energy: -0.215 local terms energy: -200.283221 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -57.928 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -646.091401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.091401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.023960 (E_RNA) where: Base-Base interactions energy: -446.050 where: short stacking energy: -187.015 Base-Backbone interact. energy: -0.078 local terms energy: -200.896080 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -64.019 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -630.684191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.684191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.386156 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -180.502 Base-Backbone interact. energy: -0.444 local terms energy: -190.644309 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -57.245 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -635.699540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.699540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.113897 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -186.386 Base-Backbone interact. energy: -0.005 local terms energy: -196.521272 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -28.383 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -573.998609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.998609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289908 (E_RNA) where: Base-Base interactions energy: -412.584 where: short stacking energy: -169.242 Base-Backbone interact. energy: 0.330 local terms energy: -162.035224 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -547.949910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.949910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.388515 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -151.871 Base-Backbone interact. energy: 0.354 local terms energy: -158.891153 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -708.099389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.099389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.473197 (E_RNA) where: Base-Base interactions energy: -494.350 where: short stacking energy: -216.234 Base-Backbone interact. energy: -0.181 local terms energy: -213.942724 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -699.512753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.512753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.787858 (E_RNA) where: Base-Base interactions energy: -476.390 where: short stacking energy: -208.206 Base-Backbone interact. energy: -0.380 local terms energy: -223.018699 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -687.652104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.652104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.862380 (E_RNA) where: Base-Base interactions energy: -485.728 where: short stacking energy: -212.917 Base-Backbone interact. energy: -0.403 local terms energy: -201.731403 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -642.083860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.083860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.268540 (E_RNA) where: Base-Base interactions energy: -460.480 where: short stacking energy: -196.478 Base-Backbone interact. energy: 0.034 local terms energy: -181.821904 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -53.923 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -646.290320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.290320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.245946 (E_RNA) where: Base-Base interactions energy: -454.923 where: short stacking energy: -183.294 Base-Backbone interact. energy: 0.164 local terms energy: -192.487551 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -38.087 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -656.859525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.859525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.964926 (E_RNA) where: Base-Base interactions energy: -468.985 where: short stacking energy: -186.521 Base-Backbone interact. energy: -0.073 local terms energy: -187.906597 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -620.310206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.310206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.914147 (E_RNA) where: Base-Base interactions energy: -446.317 where: short stacking energy: -179.467 Base-Backbone interact. energy: -1.621 local terms energy: -172.976484 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -610.827512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.827512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.245927 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -177.495 Base-Backbone interact. energy: -0.193 local terms energy: -175.529618 where: bonds (distance) C4'-P energy: -35.084 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -36.208 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -621.930254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.930254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.200546 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -181.648 Base-Backbone interact. energy: -0.185 local terms energy: -185.176347 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -55.980 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -542.948104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.948104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.963181 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.396 local terms energy: -147.748345 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -44.304 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -703.243275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.243275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.921353 (E_RNA) where: Base-Base interactions energy: -482.334 where: short stacking energy: -211.090 Base-Backbone interact. energy: -0.001 local terms energy: -221.586751 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -66.282 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -702.605599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.605599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.235346 (E_RNA) where: Base-Base interactions energy: -489.459 where: short stacking energy: -220.752 Base-Backbone interact. energy: -0.011 local terms energy: -213.765854 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -695.848051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.848051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.700908 (E_RNA) where: Base-Base interactions energy: -489.813 where: short stacking energy: -211.104 Base-Backbone interact. energy: -1.055 local terms energy: -205.832161 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -38.294 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -60.830 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -669.250469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.250469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.720096 (E_RNA) where: Base-Base interactions energy: -470.145 where: short stacking energy: -190.240 Base-Backbone interact. energy: -0.347 local terms energy: -199.228289 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -30.672 tors. eta vs tors. theta energy: -53.113 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -665.830369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.830369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.339478 (E_RNA) where: Base-Base interactions energy: -461.836 where: short stacking energy: -190.309 Base-Backbone interact. energy: -0.176 local terms energy: -204.327642 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -644.420755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.420755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.919421 (E_RNA) where: Base-Base interactions energy: -448.739 where: short stacking energy: -187.927 Base-Backbone interact. energy: -0.404 local terms energy: -195.776072 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -60.819 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -622.132946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.132946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.436201 (E_RNA) where: Base-Base interactions energy: -450.796 where: short stacking energy: -176.156 Base-Backbone interact. energy: -0.082 local terms energy: -171.558168 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -40.231 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -53.407 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -626.342289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.342289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.643021 (E_RNA) where: Base-Base interactions energy: -439.567 where: short stacking energy: -177.092 Base-Backbone interact. energy: -1.141 local terms energy: -185.934267 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -58.124 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -564.746344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.746344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.505917 (E_RNA) where: Base-Base interactions energy: -400.553 where: short stacking energy: -156.144 Base-Backbone interact. energy: 0.413 local terms energy: -165.366359 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -589.158087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.158087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.617989 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.155 local terms energy: -167.543083 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -702.667859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.667859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.709116 (E_RNA) where: Base-Base interactions energy: -494.123 where: short stacking energy: -205.178 Base-Backbone interact. energy: -0.022 local terms energy: -208.563714 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -38.611 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -699.034105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.034105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.698636 (E_RNA) where: Base-Base interactions energy: -503.130 where: short stacking energy: -201.150 Base-Backbone interact. energy: -0.016 local terms energy: -196.552699 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -691.699446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.699446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.943821 (E_RNA) where: Base-Base interactions energy: -498.606 where: short stacking energy: -203.724 Base-Backbone interact. energy: 1.877 local terms energy: -195.214111 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -673.776240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.776240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.424511 (E_RNA) where: Base-Base interactions energy: -466.749 where: short stacking energy: -210.049 Base-Backbone interact. energy: -0.300 local terms energy: -207.375447 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -64.446 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -652.029002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.029002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.711146 (E_RNA) where: Base-Base interactions energy: -457.521 where: short stacking energy: -191.193 Base-Backbone interact. energy: -0.064 local terms energy: -195.126222 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -60.086 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -655.651804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.651804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.062684 (E_RNA) where: Base-Base interactions energy: -462.612 where: short stacking energy: -186.878 Base-Backbone interact. energy: -0.095 local terms energy: -193.355563 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -65.164 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -630.913972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.913972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.307587 (E_RNA) where: Base-Base interactions energy: -447.343 where: short stacking energy: -179.594 Base-Backbone interact. energy: -0.046 local terms energy: -183.917809 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -607.099792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.099792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.515382 (E_RNA) where: Base-Base interactions energy: -426.612 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.294 local terms energy: -180.609156 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -592.508237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.508237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.710951 (E_RNA) where: Base-Base interactions energy: -425.767 where: short stacking energy: -158.372 Base-Backbone interact. energy: 0.572 local terms energy: -167.516067 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -593.897688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.897688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494253 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -175.758 Base-Backbone interact. energy: -0.639 local terms energy: -166.430449 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -707.246347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.246347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.616400 (E_RNA) where: Base-Base interactions energy: -491.933 where: short stacking energy: -212.481 Base-Backbone interact. energy: -0.099 local terms energy: -215.584561 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -64.726 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -687.209672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.209672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.311969 (E_RNA) where: Base-Base interactions energy: -474.667 where: short stacking energy: -199.200 Base-Backbone interact. energy: -0.120 local terms energy: -212.524822 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -46.732 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -64.005 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -681.859125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.859125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.370376 (E_RNA) where: Base-Base interactions energy: -484.349 where: short stacking energy: -206.964 Base-Backbone interact. energy: -0.107 local terms energy: -197.914249 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -66.136 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -671.059694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.059694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.263249 (E_RNA) where: Base-Base interactions energy: -479.406 where: short stacking energy: -193.928 Base-Backbone interact. energy: -0.018 local terms energy: -191.839261 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -41.696 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -684.069030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.069030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.432255 (E_RNA) where: Base-Base interactions energy: -492.247 where: short stacking energy: -199.256 Base-Backbone interact. energy: -0.364 local terms energy: -191.820810 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -63.192 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -637.136089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.136089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.789870 (E_RNA) where: Base-Base interactions energy: -455.273 where: short stacking energy: -189.877 Base-Backbone interact. energy: 0.153 local terms energy: -182.669228 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -60.994 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -602.600455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.600455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.199655 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -175.433 Base-Backbone interact. energy: 1.000 local terms energy: -176.066985 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -614.294757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.294757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.687323 (E_RNA) where: Base-Base interactions energy: -434.938 where: short stacking energy: -180.884 Base-Backbone interact. energy: -0.032 local terms energy: -179.717331 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -590.261321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.261321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744164 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -169.766 Base-Backbone interact. energy: 0.488 local terms energy: -166.215914 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -579.014634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.393463 (E_RNA) where: Base-Base interactions energy: -419.195 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.053 local terms energy: -160.145569 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -37.542 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -716.990950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.990950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.058553 (E_RNA) where: Base-Base interactions energy: -500.290 where: short stacking energy: -209.472 Base-Backbone interact. energy: -0.635 local terms energy: -216.134125 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -68.326 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -689.015649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.015649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.310767 (E_RNA) where: Base-Base interactions energy: -479.809 where: short stacking energy: -200.943 Base-Backbone interact. energy: -2.211 local terms energy: -207.291109 where: bonds (distance) C4'-P energy: -37.604 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -693.442058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.442058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.618216 (E_RNA) where: Base-Base interactions energy: -486.994 where: short stacking energy: -202.667 Base-Backbone interact. energy: 0.499 local terms energy: -207.123281 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -43.540 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -59.725 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -670.844854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.844854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.289008 (E_RNA) where: Base-Base interactions energy: -482.861 where: short stacking energy: -204.209 Base-Backbone interact. energy: -0.006 local terms energy: -188.421631 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -57.684 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -658.112168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.112168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.447112 (E_RNA) where: Base-Base interactions energy: -450.852 where: short stacking energy: -193.174 Base-Backbone interact. energy: 0.835 local terms energy: -208.430269 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -32.810 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -629.747668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.747668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.310686 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -195.717 Base-Backbone interact. energy: -0.358 local terms energy: -192.585293 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -593.182195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.182195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337566 (E_RNA) where: Base-Base interactions energy: -416.479 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.355 local terms energy: -176.502808 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -34.711 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -604.900932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.571802 (E_RNA) where: Base-Base interactions energy: -430.561 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.090 local terms energy: -174.919992 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -57.413 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -579.976378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.976378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279070 (E_RNA) where: Base-Base interactions energy: -413.888 where: short stacking energy: -167.374 Base-Backbone interact. energy: 0.607 local terms energy: -166.997906 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -542.847873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.438319 (E_RNA) where: Base-Base interactions energy: -391.129 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.809 local terms energy: -151.500493 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -694.602402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.602402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.017277 (E_RNA) where: Base-Base interactions energy: -490.218 where: short stacking energy: -207.612 Base-Backbone interact. energy: -0.013 local terms energy: -204.786597 where: bonds (distance) C4'-P energy: -33.701 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -62.270 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -693.614034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.614034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.961620 (E_RNA) where: Base-Base interactions energy: -496.710 where: short stacking energy: -207.811 Base-Backbone interact. energy: -0.010 local terms energy: -197.242265 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -692.054956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.054956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.907955 (E_RNA) where: Base-Base interactions energy: -476.607 where: short stacking energy: -196.248 Base-Backbone interact. energy: -0.047 local terms energy: -217.254063 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -677.723191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.723191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.475529 (E_RNA) where: Base-Base interactions energy: -478.401 where: short stacking energy: -209.445 Base-Backbone interact. energy: -0.018 local terms energy: -200.055886 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -32.958 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -658.228048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.228048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.691128 (E_RNA) where: Base-Base interactions energy: -452.840 where: short stacking energy: -189.365 Base-Backbone interact. energy: -0.769 local terms energy: -205.082268 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -633.831065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.831065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.117542 (E_RNA) where: Base-Base interactions energy: -454.507 where: short stacking energy: -187.556 Base-Backbone interact. energy: -0.349 local terms energy: -180.260879 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -607.063950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.063950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362579 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.553 local terms energy: -172.327264 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -589.781758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.781758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149466 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -159.666 Base-Backbone interact. energy: 2.468 local terms energy: -169.940799 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -590.733000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.733000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.154231 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.152 local terms energy: -166.301687 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -556.333984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.333984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.818811 (E_RNA) where: Base-Base interactions energy: -403.412 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.172 local terms energy: -153.235128 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -701.507025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.507025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.230761 (E_RNA) where: Base-Base interactions energy: -493.014 where: short stacking energy: -189.584 Base-Backbone interact. energy: -0.066 local terms energy: -209.150347 where: bonds (distance) C4'-P energy: -35.378 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -60.680 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -701.304333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.304333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.027096 (E_RNA) where: Base-Base interactions energy: -484.073 where: short stacking energy: -207.367 Base-Backbone interact. energy: 0.561 local terms energy: -218.515828 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -680.660669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.660669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.076849 (E_RNA) where: Base-Base interactions energy: -471.091 where: short stacking energy: -189.359 Base-Backbone interact. energy: -0.030 local terms energy: -209.956161 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -41.170 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -58.769 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -670.551037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.551037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.157863 (E_RNA) where: Base-Base interactions energy: -482.128 where: short stacking energy: -186.833 Base-Backbone interact. energy: -0.229 local terms energy: -188.800418 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -657.326838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.326838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.500482 (E_RNA) where: Base-Base interactions energy: -460.367 where: short stacking energy: -191.074 Base-Backbone interact. energy: -0.601 local terms energy: -196.532840 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -62.442 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -641.538354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.538354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.193391 (E_RNA) where: Base-Base interactions energy: -455.805 where: short stacking energy: -190.234 Base-Backbone interact. energy: -0.023 local terms energy: -186.365537 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -630.763418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.763418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.902465 (E_RNA) where: Base-Base interactions energy: -453.106 where: short stacking energy: -192.509 Base-Backbone interact. energy: -0.055 local terms energy: -177.741539 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -616.871052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.871052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.256709 (E_RNA) where: Base-Base interactions energy: -444.973 where: short stacking energy: -181.891 Base-Backbone interact. energy: 1.606 local terms energy: -173.889814 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -539.173880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.173880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.637339 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -148.409 Base-Backbone interact. energy: 0.196 local terms energy: -151.002932 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -600.989911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.989911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.411832 (E_RNA) where: Base-Base interactions energy: -424.884 where: short stacking energy: -179.701 Base-Backbone interact. energy: -0.168 local terms energy: -177.360266 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -719.994987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.994987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.868794 (E_RNA) where: Base-Base interactions energy: -506.016 where: short stacking energy: -209.156 Base-Backbone interact. energy: -0.242 local terms energy: -214.610785 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -699.955058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.955058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.788215 (E_RNA) where: Base-Base interactions energy: -484.210 where: short stacking energy: -209.578 Base-Backbone interact. energy: -0.130 local terms energy: -216.448024 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -674.728305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.728305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.168769 (E_RNA) where: Base-Base interactions energy: -463.334 where: short stacking energy: -202.372 Base-Backbone interact. energy: -0.086 local terms energy: -211.749236 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -34.559 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -654.831156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.831156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.945762 (E_RNA) where: Base-Base interactions energy: -456.005 where: short stacking energy: -192.054 Base-Backbone interact. energy: -0.405 local terms energy: -198.535982 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -59.909 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -651.973602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.973602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.550823 (E_RNA) where: Base-Base interactions energy: -466.101 where: short stacking energy: -197.002 Base-Backbone interact. energy: -0.594 local terms energy: -185.855436 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -31.730 tors. eta vs tors. theta energy: -61.453 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -652.870820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.870820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.348679 (E_RNA) where: Base-Base interactions energy: -461.242 where: short stacking energy: -194.023 Base-Backbone interact. energy: -0.121 local terms energy: -191.985127 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -60.394 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -629.712023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.712023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.912155 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -179.284 Base-Backbone interact. energy: -0.164 local terms energy: -185.177055 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -608.159349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.159349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.617763 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -169.032 Base-Backbone interact. energy: 1.132 local terms energy: -183.463728 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -604.493205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.493205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114771 (E_RNA) where: Base-Base interactions energy: -429.319 where: short stacking energy: -184.429 Base-Backbone interact. energy: -0.841 local terms energy: -174.955135 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -540.787086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.787086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.366807 (E_RNA) where: Base-Base interactions energy: -387.270 where: short stacking energy: -159.769 Base-Backbone interact. energy: 0.314 local terms energy: -154.410843 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -708.355871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.355871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.491501 (E_RNA) where: Base-Base interactions energy: -506.563 where: short stacking energy: -205.817 Base-Backbone interact. energy: -0.347 local terms energy: -202.581811 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -62.745 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -695.444676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.444676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.943221 (E_RNA) where: Base-Base interactions energy: -489.381 where: short stacking energy: -211.492 Base-Backbone interact. energy: -0.057 local terms energy: -206.505293 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -684.275065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.275065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.726306 (E_RNA) where: Base-Base interactions energy: -481.495 where: short stacking energy: -200.797 Base-Backbone interact. energy: -0.299 local terms energy: -202.932422 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -34.869 tors. eta vs tors. theta energy: -60.090 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -660.162712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.162712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.952735 (E_RNA) where: Base-Base interactions energy: -462.217 where: short stacking energy: -181.171 Base-Backbone interact. energy: -0.218 local terms energy: -199.518161 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -648.538019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.538019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.120148 (E_RNA) where: Base-Base interactions energy: -461.771 where: short stacking energy: -178.640 Base-Backbone interact. energy: -0.103 local terms energy: -187.246134 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -53.945 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -651.334901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.334901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.449970 (E_RNA) where: Base-Base interactions energy: -465.253 where: short stacking energy: -191.481 Base-Backbone interact. energy: -0.768 local terms energy: -186.429358 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -58.373 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -606.002138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.002138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.177579 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -171.690 Base-Backbone interact. energy: -1.117 local terms energy: -172.849855 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -579.082941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.764448 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -159.907 Base-Backbone interact. energy: 0.226 local terms energy: -166.935699 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -571.543222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.543222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068443 (E_RNA) where: Base-Base interactions energy: -418.853 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.281 local terms energy: -152.934053 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -542.580759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.580759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.164138 (E_RNA) where: Base-Base interactions energy: -382.920 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.614 local terms energy: -159.630296 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -31.398 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -709.162876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.162876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.336844 (E_RNA) where: Base-Base interactions energy: -496.056 where: short stacking energy: -213.336 Base-Backbone interact. energy: -0.998 local terms energy: -212.282581 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -65.408 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -694.398871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.398871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.392413 (E_RNA) where: Base-Base interactions energy: -480.614 where: short stacking energy: -193.068 Base-Backbone interact. energy: -0.019 local terms energy: -214.760068 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -678.469250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.469250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.780311 (E_RNA) where: Base-Base interactions energy: -478.851 where: short stacking energy: -194.634 Base-Backbone interact. energy: -0.028 local terms energy: -199.901817 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -40.853 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -668.660687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.660687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.154401 (E_RNA) where: Base-Base interactions energy: -462.786 where: short stacking energy: -191.826 Base-Backbone interact. energy: -0.182 local terms energy: -206.185669 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -60.284 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -655.357743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.357743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.494915 (E_RNA) where: Base-Base interactions energy: -458.947 where: short stacking energy: -203.817 Base-Backbone interact. energy: -0.331 local terms energy: -196.217056 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -58.729 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -652.951879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.951879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.344316 (E_RNA) where: Base-Base interactions energy: -449.937 where: short stacking energy: -185.876 Base-Backbone interact. energy: -0.285 local terms energy: -203.122537 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -644.758990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.758990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.331515 (E_RNA) where: Base-Base interactions energy: -442.305 where: short stacking energy: -162.025 Base-Backbone interact. energy: -1.022 local terms energy: -202.004476 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -606.899899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.899899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.932420 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -162.312 Base-Backbone interact. energy: 0.132 local terms energy: -185.870275 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -565.664080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251873 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.838 local terms energy: -147.940481 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -529.905439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.905439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.619866 (E_RNA) where: Base-Base interactions energy: -373.419 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.600 local terms energy: -156.600201 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -710.202664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.202664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.340605 (E_RNA) where: Base-Base interactions energy: -498.515 where: short stacking energy: -213.566 Base-Backbone interact. energy: -0.006 local terms energy: -211.818959 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: 0.138 (S_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: 353 Temperature: 0.950000 Total energy: -696.099831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.099831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.473973 (E_RNA) where: Base-Base interactions energy: -478.923 where: short stacking energy: -196.342 Base-Backbone interact. energy: -1.193 local terms energy: -216.357764 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -685.464726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.464726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.173477 (E_RNA) where: Base-Base interactions energy: -479.786 where: short stacking energy: -209.386 Base-Backbone interact. energy: -0.269 local terms energy: -206.118356 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -671.340414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.340414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.560302 (E_RNA) where: Base-Base interactions energy: -474.566 where: short stacking energy: -193.925 Base-Backbone interact. energy: -0.158 local terms energy: -196.837125 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -651.373533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.373533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.566575 (E_RNA) where: Base-Base interactions energy: -459.340 where: short stacking energy: -193.534 Base-Backbone interact. energy: -0.204 local terms energy: -192.022577 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -641.986173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.986173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.949965 (E_RNA) where: Base-Base interactions energy: -440.888 where: short stacking energy: -182.453 Base-Backbone interact. energy: -1.458 local terms energy: -200.603870 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -641.218048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.218048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.317999 (E_RNA) where: Base-Base interactions energy: -448.570 where: short stacking energy: -183.399 Base-Backbone interact. energy: -0.081 local terms energy: -192.667054 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -57.928 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -605.309659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.309659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690844 (E_RNA) where: Base-Base interactions energy: -436.859 where: short stacking energy: -175.701 Base-Backbone interact. energy: -0.477 local terms energy: -168.355503 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -588.057003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.057003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.322156 (E_RNA) where: Base-Base interactions energy: -427.120 where: short stacking energy: -168.269 Base-Backbone interact. energy: -0.407 local terms energy: -160.794890 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -526.165908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.165908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.493401 (E_RNA) where: Base-Base interactions energy: -372.522 where: short stacking energy: -142.669 Base-Backbone interact. energy: 3.214 local terms energy: -157.185431 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -704.178277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.178277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.060068 (E_RNA) where: Base-Base interactions energy: -494.487 where: short stacking energy: -201.122 Base-Backbone interact. energy: -0.007 local terms energy: -210.566536 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -67.830 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -697.478245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.478245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.453652 (E_RNA) where: Base-Base interactions energy: -489.373 where: short stacking energy: -205.387 Base-Backbone interact. energy: -0.004 local terms energy: -209.076485 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -62.295 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -671.136524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.136524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.622901 (E_RNA) where: Base-Base interactions energy: -467.827 where: short stacking energy: -187.452 Base-Backbone interact. energy: -0.255 local terms energy: -203.541012 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -35.979 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -666.158744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.158744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.543699 (E_RNA) where: Base-Base interactions energy: -472.376 where: short stacking energy: -193.662 Base-Backbone interact. energy: -0.125 local terms energy: -194.042599 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -40.191 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -62.843 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -662.738985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.738985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.002832 (E_RNA) where: Base-Base interactions energy: -460.806 where: short stacking energy: -182.362 Base-Backbone interact. energy: -0.259 local terms energy: -201.937770 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -56.793 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -639.951062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.951062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.162454 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -175.769 Base-Backbone interact. energy: -0.108 local terms energy: -195.307444 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -38.026 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -54.664 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -617.509361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.509361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.809324 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.049 local terms energy: -185.594365 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -593.791337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.791337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.381347 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.612 local terms energy: -164.392040 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -613.030746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.030746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.517358 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.327 local terms energy: -177.579337 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -516.760496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.760496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.463508 (E_RNA) where: Base-Base interactions energy: -377.783 where: short stacking energy: -143.358 Base-Backbone interact. energy: 5.150 local terms energy: -144.830645 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -702.723069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.723069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.877183 (E_RNA) where: Base-Base interactions energy: -496.442 where: short stacking energy: -197.876 Base-Backbone interact. energy: -0.127 local terms energy: -206.308318 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -63.940 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -714.915969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.915969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.595765 (E_RNA) where: Base-Base interactions energy: -494.517 where: short stacking energy: -201.795 Base-Backbone interact. energy: -0.005 local terms energy: -221.074100 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -65.612 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -676.982508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.982508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.392358 (E_RNA) where: Base-Base interactions energy: -479.643 where: short stacking energy: -209.334 Base-Backbone interact. energy: -1.328 local terms energy: -196.421630 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -39.555 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -65.494 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -676.691831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.691831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.979019 (E_RNA) where: Base-Base interactions energy: -481.013 where: short stacking energy: -201.695 Base-Backbone interact. energy: -0.055 local terms energy: -195.910512 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -40.273 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -67.748 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -674.137960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.137960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.325160 (E_RNA) where: Base-Base interactions energy: -490.969 where: short stacking energy: -190.787 Base-Backbone interact. energy: -0.406 local terms energy: -182.949925 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -652.828220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.828220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.439338 (E_RNA) where: Base-Base interactions energy: -467.287 where: short stacking energy: -188.379 Base-Backbone interact. energy: 0.304 local terms energy: -186.456351 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -36.998 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -61.930 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -625.528083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.528083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.179467 (E_RNA) where: Base-Base interactions energy: -435.982 where: short stacking energy: -181.396 Base-Backbone interact. energy: -0.127 local terms energy: -190.070705 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -606.461866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.461866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.691748 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -177.091 Base-Backbone interact. energy: -0.663 local terms energy: -162.599401 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -595.724427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.724427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.361556 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -169.415 Base-Backbone interact. energy: -0.326 local terms energy: -173.430045 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -487.318689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.318689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.563387 (E_RNA) where: Base-Base interactions energy: -345.307 where: short stacking energy: -144.080 Base-Backbone interact. energy: -0.250 local terms energy: -146.006465 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -709.922047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.922047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.601128 (E_RNA) where: Base-Base interactions energy: -497.595 where: short stacking energy: -215.943 Base-Backbone interact. energy: -0.159 local terms energy: -212.847251 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -705.904800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.904800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.112578 (E_RNA) where: Base-Base interactions energy: -504.043 where: short stacking energy: -202.445 Base-Backbone interact. energy: -0.522 local terms energy: -201.547281 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -691.272499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.272499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.799057 (E_RNA) where: Base-Base interactions energy: -481.066 where: short stacking energy: -210.403 Base-Backbone interact. energy: -0.126 local terms energy: -210.607287 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -65.530 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -681.144377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.144377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.348491 (E_RNA) where: Base-Base interactions energy: -476.562 where: short stacking energy: -202.113 Base-Backbone interact. energy: -0.390 local terms energy: -204.397087 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -65.260 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -643.413389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.413389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.034225 (E_RNA) where: Base-Base interactions energy: -445.907 where: short stacking energy: -188.575 Base-Backbone interact. energy: -0.416 local terms energy: -197.711125 where: bonds (distance) C4'-P energy: -36.845 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -643.317929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.317929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.148616 (E_RNA) where: Base-Base interactions energy: -438.924 where: short stacking energy: -182.553 Base-Backbone interact. energy: -0.550 local terms energy: -204.674287 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -59.230 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -634.414449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.414449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.722793 (E_RNA) where: Base-Base interactions energy: -447.656 where: short stacking energy: -186.983 Base-Backbone interact. energy: -0.008 local terms energy: -187.059050 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -606.879271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.879271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.307149 (E_RNA) where: Base-Base interactions energy: -434.285 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.352 local terms energy: -172.670398 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -588.969157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.969157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125722 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -171.889 Base-Backbone interact. energy: -0.502 local terms energy: -167.135453 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -491.175885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.175885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.430127 (E_RNA) where: Base-Base interactions energy: -350.351 where: short stacking energy: -144.409 Base-Backbone interact. energy: -1.316 local terms energy: -143.763095 where: bonds (distance) C4'-P energy: -33.546 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -717.271809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.271809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.722135 (E_RNA) where: Base-Base interactions energy: -511.873 where: short stacking energy: -211.455 Base-Backbone interact. energy: -0.007 local terms energy: -205.842147 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -698.249891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.249891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.731167 (E_RNA) where: Base-Base interactions energy: -485.196 where: short stacking energy: -206.715 Base-Backbone interact. energy: -0.047 local terms energy: -213.488188 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -64.006 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -681.712970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.712970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.821946 (E_RNA) where: Base-Base interactions energy: -480.855 where: short stacking energy: -196.258 Base-Backbone interact. energy: -0.015 local terms energy: -200.951726 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -675.019195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.019195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.231034 (E_RNA) where: Base-Base interactions energy: -471.662 where: short stacking energy: -200.385 Base-Backbone interact. energy: -0.018 local terms energy: -203.551352 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -38.184 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -642.992201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.992201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.139709 (E_RNA) where: Base-Base interactions energy: -447.437 where: short stacking energy: -172.731 Base-Backbone interact. energy: -0.101 local terms energy: -195.601824 where: bonds (distance) C4'-P energy: -36.916 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -647.758097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.758097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.229709 (E_RNA) where: Base-Base interactions energy: -466.896 where: short stacking energy: -191.645 Base-Backbone interact. energy: -0.004 local terms energy: -181.329937 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -59.364 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -619.261042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.261042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.620568 (E_RNA) where: Base-Base interactions energy: -427.730 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.017 local terms energy: -191.873581 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -52.873 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -597.107943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.107943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.870852 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.699 local terms energy: -167.987983 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -596.723623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.723623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969652 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.141 local terms energy: -171.614537 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -491.926541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.926541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215979 (E_RNA) where: Base-Base interactions energy: -347.676 where: short stacking energy: -137.533 Base-Backbone interact. energy: -0.101 local terms energy: -150.439053 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -711.841873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.841873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.059088 (E_RNA) where: Base-Base interactions energy: -507.444 where: short stacking energy: -204.328 Base-Backbone interact. energy: -0.094 local terms energy: -204.521113 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -690.096714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.096714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.359221 (E_RNA) where: Base-Base interactions energy: -486.358 where: short stacking energy: -192.650 Base-Backbone interact. energy: 0.054 local terms energy: -204.055617 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -58.765 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -673.617646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.617646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.828160 (E_RNA) where: Base-Base interactions energy: -465.417 where: short stacking energy: -199.195 Base-Backbone interact. energy: -1.253 local terms energy: -207.157850 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -672.041180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.041180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.411859 (E_RNA) where: Base-Base interactions energy: -475.508 where: short stacking energy: -186.256 Base-Backbone interact. energy: -0.105 local terms energy: -196.798053 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -62.555 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -650.898610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.898610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.311983 (E_RNA) where: Base-Base interactions energy: -464.903 where: short stacking energy: -178.899 Base-Backbone interact. energy: -0.188 local terms energy: -186.221684 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -643.831117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.831117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.112352 (E_RNA) where: Base-Base interactions energy: -462.596 where: short stacking energy: -187.589 Base-Backbone interact. energy: -0.076 local terms energy: -182.440319 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -612.087019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.087019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.528669 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -181.811 Base-Backbone interact. energy: -0.383 local terms energy: -168.921008 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -54.307 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -586.120567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.120567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.081638 (E_RNA) where: Base-Base interactions energy: -424.740 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.150 local terms energy: -162.191641 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -596.949391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521659 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -165.036 Base-Backbone interact. energy: 1.378 local terms energy: -160.431569 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -44.243 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -501.002882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.002882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.418061 (E_RNA) where: Base-Base interactions energy: -347.600 where: short stacking energy: -137.431 Base-Backbone interact. energy: 0.354 local terms energy: -158.172073 where: bonds (distance) C4'-P energy: -35.646 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -37.466 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -726.362497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.362497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.599995 (E_RNA) where: Base-Base interactions energy: -514.048 where: short stacking energy: -217.807 Base-Backbone interact. energy: -0.320 local terms energy: -213.231388 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -698.845518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.845518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.270259 (E_RNA) where: Base-Base interactions energy: -479.777 where: short stacking energy: -194.511 Base-Backbone interact. energy: -0.935 local terms energy: -218.558446 where: bonds (distance) C4'-P energy: -37.402 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -62.936 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -682.384523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.384523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.703643 (E_RNA) where: Base-Base interactions energy: -492.976 where: short stacking energy: -199.427 Base-Backbone interact. energy: -0.008 local terms energy: -189.719827 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -677.759935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.759935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.190091 (E_RNA) where: Base-Base interactions energy: -469.700 where: short stacking energy: -195.610 Base-Backbone interact. energy: -0.099 local terms energy: -209.391201 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -644.990266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.990266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.293878 (E_RNA) where: Base-Base interactions energy: -448.605 where: short stacking energy: -175.139 Base-Backbone interact. energy: -0.067 local terms energy: -196.622457 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -642.378236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.378236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.946033 (E_RNA) where: Base-Base interactions energy: -464.984 where: short stacking energy: -196.953 Base-Backbone interact. energy: -0.107 local terms energy: -177.855668 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -618.286841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.286841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.017411 (E_RNA) where: Base-Base interactions energy: -444.648 where: short stacking energy: -179.146 Base-Backbone interact. energy: 1.239 local terms energy: -175.608023 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -603.627555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.627555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883149 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.449 local terms energy: -173.204839 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -569.985313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.985313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.699195 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -156.903 Base-Backbone interact. energy: 0.528 local terms energy: -167.369229 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -535.197344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.197344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.742449 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -147.390 Base-Backbone interact. energy: -1.063 local terms energy: -148.026529 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -718.732115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.732115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.420345 (E_RNA) where: Base-Base interactions energy: -500.375 where: short stacking energy: -205.937 Base-Backbone interact. energy: 0.120 local terms energy: -219.165429 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -691.485880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.485880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.600682 (E_RNA) where: Base-Base interactions energy: -485.977 where: short stacking energy: -183.708 Base-Backbone interact. energy: -0.184 local terms energy: -205.439966 where: bonds (distance) C4'-P energy: -38.612 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -57.646 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -693.999272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.999272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.497759 (E_RNA) where: Base-Base interactions energy: -480.962 where: short stacking energy: -206.143 Base-Backbone interact. energy: -0.031 local terms energy: -213.504888 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -679.359586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.359586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.678161 (E_RNA) where: Base-Base interactions energy: -483.612 where: short stacking energy: -197.257 Base-Backbone interact. energy: -0.002 local terms energy: -196.064216 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -37.568 flat angles C4'-P-C4' energy: -38.300 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -656.713697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.713697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.814042 (E_RNA) where: Base-Base interactions energy: -464.940 where: short stacking energy: -197.267 Base-Backbone interact. energy: -0.790 local terms energy: -191.084131 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -635.840962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.840962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.097136 (E_RNA) where: Base-Base interactions energy: -452.081 where: short stacking energy: -183.436 Base-Backbone interact. energy: -0.614 local terms energy: -184.402724 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -59.434 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -619.435725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.435725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.900484 (E_RNA) where: Base-Base interactions energy: -441.279 where: short stacking energy: -165.585 Base-Backbone interact. energy: -0.478 local terms energy: -178.142754 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -594.930131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.930131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.311072 (E_RNA) where: Base-Base interactions energy: -434.061 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.780 local terms energy: -160.470500 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -550.395573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.395573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.650904 (E_RNA) where: Base-Base interactions energy: -398.066 where: short stacking energy: -149.992 Base-Backbone interact. energy: 2.285 local terms energy: -154.870370 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -40.134 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -568.771706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.771706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602597 (E_RNA) where: Base-Base interactions energy: -393.991 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.032 local terms energy: -175.579342 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -714.333556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.333556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.517666 (E_RNA) where: Base-Base interactions energy: -492.887 where: short stacking energy: -204.542 Base-Backbone interact. energy: -1.059 local terms energy: -220.571233 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -692.867050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.867050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.321453 (E_RNA) where: Base-Base interactions energy: -479.621 where: short stacking energy: -204.362 Base-Backbone interact. energy: -0.213 local terms energy: -213.487809 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -64.301 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -694.176633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.176633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.421237 (E_RNA) where: Base-Base interactions energy: -490.576 where: short stacking energy: -204.573 Base-Backbone interact. energy: -0.139 local terms energy: -203.706146 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -63.389 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -675.479904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.479904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.643481 (E_RNA) where: Base-Base interactions energy: -485.866 where: short stacking energy: -186.828 Base-Backbone interact. energy: -0.245 local terms energy: -189.533309 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -671.837440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.837440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.197962 (E_RNA) where: Base-Base interactions energy: -471.496 where: short stacking energy: -192.997 Base-Backbone interact. energy: -0.266 local terms energy: -200.435279 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -648.406464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.406464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.747606 (E_RNA) where: Base-Base interactions energy: -465.859 where: short stacking energy: -196.252 Base-Backbone interact. energy: 0.106 local terms energy: -182.994684 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -623.605265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.605265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.573989 (E_RNA) where: Base-Base interactions energy: -451.196 where: short stacking energy: -180.809 Base-Backbone interact. energy: -0.369 local terms energy: -173.008801 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -34.050 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -54.936 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -575.928492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.928492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412714 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -170.242 Base-Backbone interact. energy: 0.400 local terms energy: -165.092235 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -554.744130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.744130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.111697 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.257 local terms energy: -156.477930 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -573.825501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.825501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.325738 (E_RNA) where: Base-Base interactions energy: -418.543 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.074 local terms energy: -156.708473 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -702.319701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.319701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.604595 (E_RNA) where: Base-Base interactions energy: -481.944 where: short stacking energy: -203.243 Base-Backbone interact. energy: 1.606 local terms energy: -222.266280 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -46.521 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -682.073412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.073412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.216797 (E_RNA) where: Base-Base interactions energy: -484.931 where: short stacking energy: -201.105 Base-Backbone interact. energy: -0.022 local terms energy: -197.263346 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -41.382 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -676.507793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.507793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.323034 (E_RNA) where: Base-Base interactions energy: -474.646 where: short stacking energy: -196.465 Base-Backbone interact. energy: -0.012 local terms energy: -202.664926 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -658.621747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.621747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.507753 (E_RNA) where: Base-Base interactions energy: -467.903 where: short stacking energy: -189.553 Base-Backbone interact. energy: -0.492 local terms energy: -191.112842 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -658.331890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.331890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.725595 (E_RNA) where: Base-Base interactions energy: -456.986 where: short stacking energy: -182.765 Base-Backbone interact. energy: -0.012 local terms energy: -201.727686 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -61.621 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -631.162857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.162857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.234492 (E_RNA) where: Base-Base interactions energy: -448.864 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.098 local terms energy: -182.271975 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -615.206610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.206610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.548733 (E_RNA) where: Base-Base interactions energy: -444.976 where: short stacking energy: -182.298 Base-Backbone interact. energy: -0.063 local terms energy: -170.509715 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -620.620279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.620279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.505014 (E_RNA) where: Base-Base interactions energy: -430.586 where: short stacking energy: -174.165 Base-Backbone interact. energy: -0.611 local terms energy: -190.308644 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -54.773 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -590.920844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.920844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010346 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -168.443 Base-Backbone interact. energy: -2.162 local terms energy: -172.226445 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -59.595 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -544.516729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.516729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.660976 (E_RNA) where: Base-Base interactions energy: -387.648 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.348 local terms energy: -157.664734 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -721.083056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.083056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.311043 (E_RNA) where: Base-Base interactions energy: -498.536 where: short stacking energy: -212.246 Base-Backbone interact. energy: -0.077 local terms energy: -222.697760 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -66.256 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -693.616176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.616176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.688421 (E_RNA) where: Base-Base interactions energy: -491.024 where: short stacking energy: -201.524 Base-Backbone interact. energy: 0.867 local terms energy: -203.531629 where: bonds (distance) C4'-P energy: -31.275 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -42.101 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -692.249764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.249764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.406184 (E_RNA) where: Base-Base interactions energy: -494.551 where: short stacking energy: -198.203 Base-Backbone interact. energy: -0.532 local terms energy: -197.323430 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -65.948 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -668.653016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.653016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.161273 (E_RNA) where: Base-Base interactions energy: -470.100 where: short stacking energy: -191.930 Base-Backbone interact. energy: -0.030 local terms energy: -199.031832 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -59.406 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -655.701955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.701955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.894367 (E_RNA) where: Base-Base interactions energy: -473.554 where: short stacking energy: -175.796 Base-Backbone interact. energy: -0.263 local terms energy: -182.077982 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -53.273 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -620.785075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.785075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.599133 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.762 local terms energy: -184.351576 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -615.689764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.689764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.971572 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.576 local terms energy: -191.183918 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -611.682566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.682566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.275580 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.308 local terms energy: -182.982367 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -602.081158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.134597 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -178.338 Base-Backbone interact. energy: -0.097 local terms energy: -165.943707 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -37.289 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -57.697 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -560.006276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.006276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.855600 (E_RNA) where: Base-Base interactions energy: -393.529 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.103 local terms energy: -167.223605 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -710.014837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.014837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.515453 (E_RNA) where: Base-Base interactions energy: -492.842 where: short stacking energy: -219.907 Base-Backbone interact. energy: 1.433 local terms energy: -219.106506 where: bonds (distance) C4'-P energy: -43.980 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -63.926 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -691.454349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.454349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.833229 (E_RNA) where: Base-Base interactions energy: -477.241 where: short stacking energy: -201.321 Base-Backbone interact. energy: -0.205 local terms energy: -214.387226 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -67.515 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -690.199598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.199598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.026042 (E_RNA) where: Base-Base interactions energy: -475.731 where: short stacking energy: -196.846 Base-Backbone interact. energy: -0.019 local terms energy: -215.275746 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -670.654269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.654269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.221483 (E_RNA) where: Base-Base interactions energy: -461.622 where: short stacking energy: -192.156 Base-Backbone interact. energy: -0.471 local terms energy: -209.129129 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -659.245299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.245299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.500786 (E_RNA) where: Base-Base interactions energy: -461.604 where: short stacking energy: -180.194 Base-Backbone interact. energy: -0.086 local terms energy: -198.810417 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -63.211 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -634.757069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.757069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.256591 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -176.022 Base-Backbone interact. energy: -0.542 local terms energy: -195.633703 where: bonds (distance) C4'-P energy: -37.610 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -612.017162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.017162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.044001 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -168.918 Base-Backbone interact. energy: 0.564 local terms energy: -182.580677 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -585.148382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.148382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.918918 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -175.919 Base-Backbone interact. energy: -0.033 local terms energy: -155.377776 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -564.617482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.617482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.013014 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.127 local terms energy: -165.769427 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -563.541654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.541654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.255950 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -172.917 Base-Backbone interact. energy: 0.336 local terms energy: -168.340041 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -54.539 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -700.448046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.448046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.604654 (E_RNA) where: Base-Base interactions energy: -488.725 where: short stacking energy: -211.491 Base-Backbone interact. energy: 0.246 local terms energy: -212.125932 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -37.626 flat angles P-C4'-P energy: -36.348 tors. eta vs tors. theta energy: -62.909 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -692.151651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.151651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.218824 (E_RNA) where: Base-Base interactions energy: -479.842 where: short stacking energy: -204.670 Base-Backbone interact. energy: -1.732 local terms energy: -211.644452 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -63.773 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -690.429063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.429063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.578826 (E_RNA) where: Base-Base interactions energy: -491.334 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.200 local terms energy: -199.044858 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -673.544805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.544805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.134807 (E_RNA) where: Base-Base interactions energy: -467.362 where: short stacking energy: -192.999 Base-Backbone interact. energy: -0.115 local terms energy: -206.658242 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -645.915339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.915339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.227305 (E_RNA) where: Base-Base interactions energy: -461.094 where: short stacking energy: -192.125 Base-Backbone interact. energy: -0.010 local terms energy: -185.122809 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -641.781627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.781627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.660271 (E_RNA) where: Base-Base interactions energy: -445.926 where: short stacking energy: -181.122 Base-Backbone interact. energy: -0.034 local terms energy: -196.699673 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -618.349233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.349233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.458618 (E_RNA) where: Base-Base interactions energy: -454.107 where: short stacking energy: -191.342 Base-Backbone interact. energy: -0.078 local terms energy: -166.274209 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -586.852885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.852885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068389 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.196 local terms energy: -171.946790 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -580.205150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.205150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.100275 (E_RNA) where: Base-Base interactions energy: -412.691 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.113 local terms energy: -168.296375 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -580.194964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.194964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.603744 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.305 local terms energy: -156.108201 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -714.701755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.701755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.033975 (E_RNA) where: Base-Base interactions energy: -486.956 where: short stacking energy: -212.006 Base-Backbone interact. energy: 0.726 local terms energy: -228.803293 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -45.892 flat angles P-C4'-P energy: -29.892 tors. eta vs tors. theta energy: -67.331 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -694.642875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.642875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.189540 (E_RNA) where: Base-Base interactions energy: -494.930 where: short stacking energy: -201.481 Base-Backbone interact. energy: -0.030 local terms energy: -200.229742 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -684.007154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.007154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.845983 (E_RNA) where: Base-Base interactions energy: -481.769 where: short stacking energy: -217.068 Base-Backbone interact. energy: -0.004 local terms energy: -203.072412 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -69.572 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -676.804015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.804015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.922959 (E_RNA) where: Base-Base interactions energy: -471.999 where: short stacking energy: -192.068 Base-Backbone interact. energy: -0.142 local terms energy: -204.781505 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -641.143607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.143607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.393387 (E_RNA) where: Base-Base interactions energy: -456.202 where: short stacking energy: -189.847 Base-Backbone interact. energy: -0.836 local terms energy: -184.355473 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -64.530 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -646.021405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.021405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.173461 (E_RNA) where: Base-Base interactions energy: -454.266 where: short stacking energy: -185.199 Base-Backbone interact. energy: -0.093 local terms energy: -191.813800 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -58.307 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -633.458285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.458285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.892649 (E_RNA) where: Base-Base interactions energy: -445.589 where: short stacking energy: -185.622 Base-Backbone interact. energy: -0.332 local terms energy: -187.971944 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -58.551 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -599.777105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.936882 (E_RNA) where: Base-Base interactions energy: -434.737 where: short stacking energy: -185.491 Base-Backbone interact. energy: -0.576 local terms energy: -164.623837 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -549.633660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.151512 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.286 local terms energy: -148.374457 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -547.233692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.233692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.083602 (E_RNA) where: Base-Base interactions energy: -390.130 where: short stacking energy: -155.683 Base-Backbone interact. energy: -0.336 local terms energy: -157.617013 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -683.612862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.612862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.876656 (E_RNA) where: Base-Base interactions energy: -473.037 where: short stacking energy: -210.042 Base-Backbone interact. energy: -0.021 local terms energy: -210.818837 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -693.753954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.753954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.232069 (E_RNA) where: Base-Base interactions energy: -487.807 where: short stacking energy: -193.779 Base-Backbone interact. energy: -0.035 local terms energy: -206.390101 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -65.741 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -699.363862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.363862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.013451 (E_RNA) where: Base-Base interactions energy: -499.628 where: short stacking energy: -193.473 Base-Backbone interact. energy: -0.303 local terms energy: -201.082663 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -56.711 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -659.527707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.527707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.858855 (E_RNA) where: Base-Base interactions energy: -467.235 where: short stacking energy: -196.433 Base-Backbone interact. energy: -0.114 local terms energy: -192.509423 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -59.419 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -658.607275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.607275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.081474 (E_RNA) where: Base-Base interactions energy: -461.348 where: short stacking energy: -190.498 Base-Backbone interact. energy: -0.006 local terms energy: -198.727891 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -655.890417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.890417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.077154 (E_RNA) where: Base-Base interactions energy: -469.108 where: short stacking energy: -196.015 Base-Backbone interact. energy: -0.004 local terms energy: -186.964946 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -620.504402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.504402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.825195 (E_RNA) where: Base-Base interactions energy: -442.226 where: short stacking energy: -180.937 Base-Backbone interact. energy: -0.596 local terms energy: -178.003027 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -606.509405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.509405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.089606 (E_RNA) where: Base-Base interactions energy: -415.500 where: short stacking energy: -177.870 Base-Backbone interact. energy: -0.134 local terms energy: -191.456197 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -38.920 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -54.051 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -551.970473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367667 (E_RNA) where: Base-Base interactions energy: -389.359 where: short stacking energy: -154.966 Base-Backbone interact. energy: 0.343 local terms energy: -163.352083 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -564.698963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.698963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.422378 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -154.589 Base-Backbone interact. energy: 0.118 local terms energy: -161.847518 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -702.085900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.085900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.338032 (E_RNA) where: Base-Base interactions energy: -492.699 where: short stacking energy: -211.647 Base-Backbone interact. energy: 0.150 local terms energy: -209.788788 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -44.624 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -692.598503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.598503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.698640 (E_RNA) where: Base-Base interactions energy: -494.568 where: short stacking energy: -209.149 Base-Backbone interact. energy: 0.957 local terms energy: -199.087173 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -63.767 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -687.331654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.331654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.622048 (E_RNA) where: Base-Base interactions energy: -492.065 where: short stacking energy: -213.163 Base-Backbone interact. energy: -0.020 local terms energy: -195.537127 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -39.852 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -666.701950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.701950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.874085 (E_RNA) where: Base-Base interactions energy: -470.155 where: short stacking energy: -200.810 Base-Backbone interact. energy: -0.680 local terms energy: -196.038749 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -63.768 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -649.738810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.738810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.087669 (E_RNA) where: Base-Base interactions energy: -456.809 where: short stacking energy: -191.394 Base-Backbone interact. energy: -0.816 local terms energy: -192.462184 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -57.221 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -648.078612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.078612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.425098 (E_RNA) where: Base-Base interactions energy: -451.235 where: short stacking energy: -186.158 Base-Backbone interact. energy: -0.495 local terms energy: -196.695855 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -634.997953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.997953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.587469 (E_RNA) where: Base-Base interactions energy: -446.269 where: short stacking energy: -187.302 Base-Backbone interact. energy: -0.076 local terms energy: -189.242279 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -60.159 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -618.589818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.589818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.133687 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -186.189 Base-Backbone interact. energy: -0.006 local terms energy: -179.436009 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -541.996989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.996989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802358 (E_RNA) where: Base-Base interactions energy: -373.356 where: short stacking energy: -149.345 Base-Backbone interact. energy: -0.370 local terms energy: -169.076263 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -555.510543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.510543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.031947 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -153.599 Base-Backbone interact. energy: 0.173 local terms energy: -144.350093 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -709.850001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.850001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.559891 (E_RNA) where: Base-Base interactions energy: -497.841 where: short stacking energy: -207.061 Base-Backbone interact. energy: -0.558 local terms energy: -212.160463 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -62.255 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -702.956839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.956839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.809873 (E_RNA) where: Base-Base interactions energy: -490.797 where: short stacking energy: -199.072 Base-Backbone interact. energy: 0.575 local terms energy: -213.588764 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -61.225 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -687.827493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.827493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.872707 (E_RNA) where: Base-Base interactions energy: -478.304 where: short stacking energy: -212.085 Base-Backbone interact. energy: 0.522 local terms energy: -210.090597 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -66.864 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -662.335400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.335400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.516844 (E_RNA) where: Base-Base interactions energy: -462.820 where: short stacking energy: -197.128 Base-Backbone interact. energy: -0.010 local terms energy: -199.686414 where: bonds (distance) C4'-P energy: -32.029 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -61.579 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -654.908265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.908265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.287103 (E_RNA) where: Base-Base interactions energy: -476.657 where: short stacking energy: -194.814 Base-Backbone interact. energy: 1.396 local terms energy: -180.026309 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -656.945577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.945577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.962796 (E_RNA) where: Base-Base interactions energy: -470.563 where: short stacking energy: -196.597 Base-Backbone interact. energy: -0.651 local terms energy: -186.748577 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -60.556 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -624.641529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.641529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.866067 (E_RNA) where: Base-Base interactions energy: -445.399 where: short stacking energy: -190.891 Base-Backbone interact. energy: -0.177 local terms energy: -179.290242 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -629.327898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.327898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.492037 (E_RNA) where: Base-Base interactions energy: -455.282 where: short stacking energy: -189.110 Base-Backbone interact. energy: -0.845 local terms energy: -173.365028 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -40.923 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -52.956 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -560.182731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.182731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.775365 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -149.333 Base-Backbone interact. energy: 0.101 local terms energy: -158.310388 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -568.009542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.009542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227154 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.019 local terms energy: -155.974674 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -713.199021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.199021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.835714 (E_RNA) where: Base-Base interactions energy: -496.217 where: short stacking energy: -204.782 Base-Backbone interact. energy: -0.045 local terms energy: -217.572958 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -706.519651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.519651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.681188 (E_RNA) where: Base-Base interactions energy: -492.209 where: short stacking energy: -211.049 Base-Backbone interact. energy: -0.064 local terms energy: -214.407870 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -683.626222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.626222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.122342 (E_RNA) where: Base-Base interactions energy: -479.615 where: short stacking energy: -199.888 Base-Backbone interact. energy: -0.010 local terms energy: -204.498179 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -668.116930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.116930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.200524 (E_RNA) where: Base-Base interactions energy: -481.052 where: short stacking energy: -207.485 Base-Backbone interact. energy: -0.013 local terms energy: -187.136089 where: bonds (distance) C4'-P energy: -34.793 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -634.771913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.771913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.221340 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -180.476 Base-Backbone interact. energy: -0.886 local terms energy: -190.341867 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -57.515 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -632.353528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.353528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.639179 (E_RNA) where: Base-Base interactions energy: -440.388 where: short stacking energy: -180.009 Base-Backbone interact. energy: -0.430 local terms energy: -191.821559 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -57.207 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -628.124899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.124899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.777275 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -166.983 Base-Backbone interact. energy: 3.072 local terms energy: -205.609444 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -61.156 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -615.421768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.421768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.578809 (E_RNA) where: Base-Base interactions energy: -447.475 where: short stacking energy: -167.728 Base-Backbone interact. energy: 2.213 local terms energy: -170.316726 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -599.407446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.407446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.779032 (E_RNA) where: Base-Base interactions energy: -441.892 where: short stacking energy: -174.217 Base-Backbone interact. energy: -1.445 local terms energy: -156.442654 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -570.460331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.460331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.661862 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.194 local terms energy: -160.835490 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -704.011215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.011215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.555030 (E_RNA) where: Base-Base interactions energy: -495.565 where: short stacking energy: -210.882 Base-Backbone interact. energy: 0.014 local terms energy: -209.004565 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -63.935 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -699.097330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.097330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.687359 (E_RNA) where: Base-Base interactions energy: -495.142 where: short stacking energy: -201.589 Base-Backbone interact. energy: -1.770 local terms energy: -202.774608 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -64.116 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -686.705681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.705681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.222268 (E_RNA) where: Base-Base interactions energy: -481.424 where: short stacking energy: -199.119 Base-Backbone interact. energy: -0.394 local terms energy: -205.404373 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -63.973 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -673.037482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.037482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.251189 (E_RNA) where: Base-Base interactions energy: -465.007 where: short stacking energy: -205.921 Base-Backbone interact. energy: -0.132 local terms energy: -208.111621 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -37.012 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -62.504 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -647.690600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.690600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.182996 (E_RNA) where: Base-Base interactions energy: -461.318 where: short stacking energy: -194.892 Base-Backbone interact. energy: 1.414 local terms energy: -188.279387 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -663.182412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.182412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.451838 (E_RNA) where: Base-Base interactions energy: -470.222 where: short stacking energy: -200.572 Base-Backbone interact. energy: -0.141 local terms energy: -193.088946 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -58.670 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -629.106026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.106026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.394675 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -184.727 Base-Backbone interact. energy: -0.516 local terms energy: -185.311221 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -55.518 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -593.019535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.019535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598774 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.499 local terms energy: -165.464820 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -33.054 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -619.750798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.750798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.545292 (E_RNA) where: Base-Base interactions energy: -459.041 where: short stacking energy: -189.295 Base-Backbone interact. energy: -0.112 local terms energy: -161.392460 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -55.573 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -560.190234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.190234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.640080 (E_RNA) where: Base-Base interactions energy: -394.237 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.231 local terms energy: -166.171631 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -704.724039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.724039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.097909 (E_RNA) where: Base-Base interactions energy: -489.472 where: short stacking energy: -211.807 Base-Backbone interact. energy: 0.436 local terms energy: -216.062163 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -64.659 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -687.912919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.912919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.530475 (E_RNA) where: Base-Base interactions energy: -479.830 where: short stacking energy: -189.595 Base-Backbone interact. energy: -0.355 local terms energy: -208.344967 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -690.168178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.168178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.415537 (E_RNA) where: Base-Base interactions energy: -480.628 where: short stacking energy: -208.337 Base-Backbone interact. energy: -1.678 local terms energy: -208.109095 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -32.400 tors. eta vs tors. theta energy: -63.743 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -678.723138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.723138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.931987 (E_RNA) where: Base-Base interactions energy: -475.624 where: short stacking energy: -200.385 Base-Backbone interact. energy: 3.359 local terms energy: -206.666931 where: bonds (distance) C4'-P energy: -35.975 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -667.569965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.569965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.140569 (E_RNA) where: Base-Base interactions energy: -468.763 where: short stacking energy: -190.838 Base-Backbone interact. energy: -0.817 local terms energy: -198.560829 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -628.605296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.605296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.096069 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -180.747 Base-Backbone interact. energy: -1.286 local terms energy: -182.121520 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -36.287 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -629.492981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.492981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.318105 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.226 local terms energy: -197.400961 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -610.717053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.717053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.594950 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.986 local terms energy: -186.261433 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -563.624884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.624884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001561 (E_RNA) where: Base-Base interactions energy: -401.233 where: short stacking energy: -159.637 Base-Backbone interact. energy: -0.191 local terms energy: -162.577378 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -600.854807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727877 (E_RNA) where: Base-Base interactions energy: -426.693 where: short stacking energy: -173.624 Base-Backbone interact. energy: 0.390 local terms energy: -175.424738 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -711.025931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.025931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.745702 (E_RNA) where: Base-Base interactions energy: -501.025 where: short stacking energy: -207.850 Base-Backbone interact. energy: -0.008 local terms energy: -210.713381 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -64.555 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -697.570638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.570638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.850133 (E_RNA) where: Base-Base interactions energy: -493.164 where: short stacking energy: -197.957 Base-Backbone interact. energy: -0.250 local terms energy: -205.436674 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -682.883656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.883656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.933023 (E_RNA) where: Base-Base interactions energy: -486.655 where: short stacking energy: -198.905 Base-Backbone interact. energy: -0.744 local terms energy: -195.533985 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -56.718 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -671.451073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.451073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.697576 (E_RNA) where: Base-Base interactions energy: -471.841 where: short stacking energy: -200.045 Base-Backbone interact. energy: -1.191 local terms energy: -198.664982 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -64.721 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -669.400804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.400804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.830777 (E_RNA) where: Base-Base interactions energy: -472.591 where: short stacking energy: -190.386 Base-Backbone interact. energy: -0.600 local terms energy: -197.640076 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -62.967 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -649.987973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.987973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.167401 (E_RNA) where: Base-Base interactions energy: -458.936 where: short stacking energy: -193.545 Base-Backbone interact. energy: -0.119 local terms energy: -191.111854 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -59.716 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -635.207127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.207127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.349939 (E_RNA) where: Base-Base interactions energy: -439.576 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.107 local terms energy: -195.667162 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -37.094 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -596.189507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.189507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663590 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.286 local terms energy: -173.768059 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -602.112170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.112170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.259331 (E_RNA) where: Base-Base interactions energy: -432.118 where: short stacking energy: -161.381 Base-Backbone interact. energy: 0.722 local terms energy: -171.863685 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -611.611767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.611767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.078677 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.017 local terms energy: -184.482295 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -695.831001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.831001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.115166 (E_RNA) where: Base-Base interactions energy: -488.775 where: short stacking energy: -204.151 Base-Backbone interact. energy: -0.420 local terms energy: -206.919553 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -67.998 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -707.472463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.472463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.618905 (E_RNA) where: Base-Base interactions energy: -499.219 where: short stacking energy: -210.600 Base-Backbone interact. energy: -0.301 local terms energy: -208.099146 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -61.025 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -699.971351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.971351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.335587 (E_RNA) where: Base-Base interactions energy: -488.456 where: short stacking energy: -206.725 Base-Backbone interact. energy: -0.219 local terms energy: -211.661244 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -38.178 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -682.805928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.805928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.944531 (E_RNA) where: Base-Base interactions energy: -481.274 where: short stacking energy: -201.403 Base-Backbone interact. energy: -0.252 local terms energy: -201.418583 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -670.859022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.859022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.073471 (E_RNA) where: Base-Base interactions energy: -464.236 where: short stacking energy: -194.695 Base-Backbone interact. energy: -1.194 local terms energy: -207.643592 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -651.393826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.393826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.517018 (E_RNA) where: Base-Base interactions energy: -460.963 where: short stacking energy: -189.871 Base-Backbone interact. energy: 0.255 local terms energy: -190.809587 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -618.595873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.595873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.548503 (E_RNA) where: Base-Base interactions energy: -434.824 where: short stacking energy: -186.280 Base-Backbone interact. energy: -0.078 local terms energy: -184.645899 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -53.801 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -620.225518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.225518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.646448 (E_RNA) where: Base-Base interactions energy: -438.882 where: short stacking energy: -181.207 Base-Backbone interact. energy: 0.069 local terms energy: -181.833149 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -566.860549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.860549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.262431 (E_RNA) where: Base-Base interactions energy: -401.184 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.180 local terms energy: -165.898728 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -595.900597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.900597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.060504 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.004 local terms energy: -166.824484 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -54.583 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -718.473448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.473448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.759510 (E_RNA) where: Base-Base interactions energy: -504.739 where: short stacking energy: -214.691 Base-Backbone interact. energy: -0.070 local terms energy: -213.950565 where: bonds (distance) C4'-P energy: -40.845 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -66.620 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -704.302706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.455278 (E_RNA) where: Base-Base interactions energy: -491.624 where: short stacking energy: -197.506 Base-Backbone interact. energy: -0.010 local terms energy: -212.821703 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -65.968 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -695.334540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.334540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.730662 (E_RNA) where: Base-Base interactions energy: -479.575 where: short stacking energy: -205.708 Base-Backbone interact. energy: -1.223 local terms energy: -214.933462 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -669.244362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.244362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.468613 (E_RNA) where: Base-Base interactions energy: -463.312 where: short stacking energy: -183.023 Base-Backbone interact. energy: -1.359 local terms energy: -204.797190 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -656.554319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.554319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.139997 (E_RNA) where: Base-Base interactions energy: -460.366 where: short stacking energy: -177.853 Base-Backbone interact. energy: 0.279 local terms energy: -197.052419 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -626.890478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.890478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.405830 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -190.794 Base-Backbone interact. energy: -0.259 local terms energy: -183.118663 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -58.060 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -641.736467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.736467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.160260 (E_RNA) where: Base-Base interactions energy: -437.446 where: short stacking energy: -176.122 Base-Backbone interact. energy: -0.008 local terms energy: -204.705713 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -61.901 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -605.749952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.749952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.877379 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -172.997 Base-Backbone interact. energy: -0.075 local terms energy: -166.471894 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -557.796440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.796440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.256745 (E_RNA) where: Base-Base interactions energy: -390.600 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.356 local terms energy: -168.301476 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -36.386 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -596.657586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.657586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.994126 (E_RNA) where: Base-Base interactions energy: -429.463 where: short stacking energy: -177.042 Base-Backbone interact. energy: -0.593 local terms energy: -166.938375 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -705.007399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.007399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.236331 (E_RNA) where: Base-Base interactions energy: -504.339 where: short stacking energy: -203.597 Base-Backbone interact. energy: -0.196 local terms energy: -200.701966 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -711.904449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.904449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.019451 (E_RNA) where: Base-Base interactions energy: -494.564 where: short stacking energy: -214.527 Base-Backbone interact. energy: -0.303 local terms energy: -217.152182 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -683.256664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.256664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.540232 (E_RNA) where: Base-Base interactions energy: -479.063 where: short stacking energy: -200.048 Base-Backbone interact. energy: 0.113 local terms energy: -204.590327 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -669.781855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.781855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.427032 (E_RNA) where: Base-Base interactions energy: -462.604 where: short stacking energy: -189.386 Base-Backbone interact. energy: -0.206 local terms energy: -207.616310 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -44.641 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -653.149210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.149210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.820265 (E_RNA) where: Base-Base interactions energy: -458.561 where: short stacking energy: -193.235 Base-Backbone interact. energy: 0.558 local terms energy: -195.816716 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -643.601096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.601096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.042822 (E_RNA) where: Base-Base interactions energy: -462.141 where: short stacking energy: -192.286 Base-Backbone interact. energy: -0.197 local terms energy: -181.704505 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -626.950261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.950261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.883337 (E_RNA) where: Base-Base interactions energy: -428.806 where: short stacking energy: -174.282 Base-Backbone interact. energy: -0.011 local terms energy: -200.066263 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -39.472 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -602.767599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.325483 (E_RNA) where: Base-Base interactions energy: -420.460 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.003 local terms energy: -182.861800 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -595.015447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.499378 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -175.936 Base-Backbone interact. energy: -0.508 local terms energy: -166.850628 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -537.436911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.436911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.276214 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -140.345 Base-Backbone interact. energy: -0.416 local terms energy: -166.111710 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -696.259556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.259556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.470810 (E_RNA) where: Base-Base interactions energy: -479.985 where: short stacking energy: -207.992 Base-Backbone interact. energy: -0.074 local terms energy: -216.411048 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -34.747 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -700.940569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.940569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.396045 (E_RNA) where: Base-Base interactions energy: -482.802 where: short stacking energy: -207.116 Base-Backbone interact. energy: 1.301 local terms energy: -219.895086 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -69.385 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -687.669912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.669912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.780019 (E_RNA) where: Base-Base interactions energy: -478.398 where: short stacking energy: -205.602 Base-Backbone interact. energy: -0.454 local terms energy: -209.927452 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -680.575194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.575194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.838385 (E_RNA) where: Base-Base interactions energy: -484.661 where: short stacking energy: -208.690 Base-Backbone interact. energy: -0.561 local terms energy: -195.616493 where: bonds (distance) C4'-P energy: -33.651 bonds (distance) P-C4' energy: -33.833 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -664.605068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.605068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.102642 (E_RNA) where: Base-Base interactions energy: -461.078 where: short stacking energy: -181.646 Base-Backbone interact. energy: 2.751 local terms energy: -206.775406 where: bonds (distance) C4'-P energy: -35.795 bonds (distance) P-C4' energy: -34.806 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -645.886245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.886245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.732355 (E_RNA) where: Base-Base interactions energy: -456.533 where: short stacking energy: -195.024 Base-Backbone interact. energy: -0.041 local terms energy: -192.157919 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -613.624145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.624145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.837761 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.295 local terms energy: -175.900073 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -569.065403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.065403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.348916 (E_RNA) where: Base-Base interactions energy: -398.159 where: short stacking energy: -153.700 Base-Backbone interact. energy: -1.152 local terms energy: -170.038437 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -585.732690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.593266 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -158.359 Base-Backbone interact. energy: -1.194 local terms energy: -175.139614 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -548.610928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.610928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.233281 (E_RNA) where: Base-Base interactions energy: -402.763 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.793 local terms energy: -145.677239 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -696.960889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.960889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.541160 (E_RNA) where: Base-Base interactions energy: -488.950 where: short stacking energy: -202.189 Base-Backbone interact. energy: -0.009 local terms energy: -208.582363 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -708.595908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.595908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.788539 (E_RNA) where: Base-Base interactions energy: -510.979 where: short stacking energy: -218.406 Base-Backbone interact. energy: -0.179 local terms energy: -197.631236 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -64.595 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -693.913626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.913626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.476209 (E_RNA) where: Base-Base interactions energy: -484.334 where: short stacking energy: -208.990 Base-Backbone interact. energy: -0.044 local terms energy: -210.098409 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -682.732975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.732975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.384386 (E_RNA) where: Base-Base interactions energy: -468.852 where: short stacking energy: -189.188 Base-Backbone interact. energy: -0.058 local terms energy: -214.474662 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -652.757472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.757472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.320582 (E_RNA) where: Base-Base interactions energy: -459.177 where: short stacking energy: -175.245 Base-Backbone interact. energy: -0.677 local terms energy: -193.466671 where: bonds (distance) C4'-P energy: -35.724 bonds (distance) P-C4' energy: -37.378 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -610.678275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.193690 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -173.800 Base-Backbone interact. energy: -0.116 local terms energy: -182.667300 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -53.287 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -623.980483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.980483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.331071 (E_RNA) where: Base-Base interactions energy: -441.666 where: short stacking energy: -178.606 Base-Backbone interact. energy: -1.523 local terms energy: -181.141628 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -591.658933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.658933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.769003 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -171.152 Base-Backbone interact. energy: 2.644 local terms energy: -165.963660 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -535.562108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.562108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.981418 (E_RNA) where: Base-Base interactions energy: -390.816 where: short stacking energy: -153.604 Base-Backbone interact. energy: 1.825 local terms energy: -146.990798 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -578.237461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.237461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.750262 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.613 local terms energy: -166.385106 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -718.515419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.515419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.773022 (E_RNA) where: Base-Base interactions energy: -500.605 where: short stacking energy: -209.793 Base-Backbone interact. energy: -0.077 local terms energy: -218.090758 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -698.311071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.311071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.684094 (E_RNA) where: Base-Base interactions energy: -493.886 where: short stacking energy: -196.250 Base-Backbone interact. energy: -0.087 local terms energy: -204.711365 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -35.743 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -65.368 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -676.346284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.346284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.919180 (E_RNA) where: Base-Base interactions energy: -468.110 where: short stacking energy: -202.221 Base-Backbone interact. energy: -0.180 local terms energy: -208.628748 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -63.054 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -705.671703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.671703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.945171 (E_RNA) where: Base-Base interactions energy: -500.905 where: short stacking energy: -199.517 Base-Backbone interact. energy: -0.014 local terms energy: -205.026002 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -62.252 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -654.757178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.757178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.157542 (E_RNA) where: Base-Base interactions energy: -451.820 where: short stacking energy: -192.547 Base-Backbone interact. energy: -0.788 local terms energy: -202.549562 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -630.222057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.222057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.278967 (E_RNA) where: Base-Base interactions energy: -444.203 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.370 local terms energy: -186.705772 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -592.124942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.448041 (E_RNA) where: Base-Base interactions energy: -421.780 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.329 local terms energy: -170.338912 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -589.515089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.515089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788718 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -164.826 Base-Backbone interact. energy: -0.796 local terms energy: -164.753695 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -537.224076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.224076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.961148 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -143.352 Base-Backbone interact. energy: 0.383 local terms energy: -157.528029 where: bonds (distance) C4'-P energy: -32.634 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -547.688401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.688401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559912 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -157.871 Base-Backbone interact. energy: 0.391 local terms energy: -148.671919 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -701.617749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.617749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.069778 (E_RNA) where: Base-Base interactions energy: -504.636 where: short stacking energy: -200.153 Base-Backbone interact. energy: -1.222 local terms energy: -196.210997 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -714.114624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.114624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.355850 (E_RNA) where: Base-Base interactions energy: -493.899 where: short stacking energy: -216.636 Base-Backbone interact. energy: -0.466 local terms energy: -219.991146 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -68.453 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -683.110958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.110958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.440442 (E_RNA) where: Base-Base interactions energy: -473.748 where: short stacking energy: -198.587 Base-Backbone interact. energy: -1.191 local terms energy: -208.501769 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -681.410987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.410987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.610796 (E_RNA) where: Base-Base interactions energy: -476.269 where: short stacking energy: -202.256 Base-Backbone interact. energy: -1.426 local terms energy: -203.915694 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -64.259 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -644.376644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.376644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.054786 (E_RNA) where: Base-Base interactions energy: -457.510 where: short stacking energy: -188.538 Base-Backbone interact. energy: -0.320 local terms energy: -187.224148 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -54.194 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -656.451314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.451314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.603369 (E_RNA) where: Base-Base interactions energy: -469.694 where: short stacking energy: -196.773 Base-Backbone interact. energy: -0.180 local terms energy: -186.729542 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -633.330447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.330447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.443761 (E_RNA) where: Base-Base interactions energy: -443.783 where: short stacking energy: -188.087 Base-Backbone interact. energy: -0.275 local terms energy: -189.386361 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -58.721 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -596.911906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.911906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.039440 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -173.573 Base-Backbone interact. energy: -0.057 local terms energy: -176.442981 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -611.003519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.003519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.525096 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -179.038 Base-Backbone interact. energy: 0.248 local terms energy: -183.249104 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -55.464 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -523.598255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.598255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.326223 (E_RNA) where: Base-Base interactions energy: -369.262 where: short stacking energy: -150.121 Base-Backbone interact. energy: -0.202 local terms energy: -154.861911 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -701.411071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.411071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.873152 (E_RNA) where: Base-Base interactions energy: -490.038 where: short stacking energy: -206.019 Base-Backbone interact. energy: -0.031 local terms energy: -211.804210 where: bonds (distance) C4'-P energy: -39.355 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -60.325 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -691.660165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.660165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.993706 (E_RNA) where: Base-Base interactions energy: -473.808 where: short stacking energy: -207.595 Base-Backbone interact. energy: -0.101 local terms energy: -218.084814 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -64.798 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -676.860218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.860218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.373948 (E_RNA) where: Base-Base interactions energy: -474.036 where: short stacking energy: -195.317 Base-Backbone interact. energy: 0.016 local terms energy: -203.353723 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -679.788494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.788494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.961058 (E_RNA) where: Base-Base interactions energy: -491.542 where: short stacking energy: -198.781 Base-Backbone interact. energy: -0.658 local terms energy: -187.760220 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -38.043 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -58.259 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -673.110240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.110240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.254788 (E_RNA) where: Base-Base interactions energy: -477.308 where: short stacking energy: -200.191 Base-Backbone interact. energy: -1.265 local terms energy: -194.681861 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -29.539 tors. eta vs tors. theta energy: -63.106 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -638.504252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.504252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.874826 (E_RNA) where: Base-Base interactions energy: -454.684 where: short stacking energy: -191.420 Base-Backbone interact. energy: -0.297 local terms energy: -183.893705 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -58.676 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -633.316505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.316505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.646988 (E_RNA) where: Base-Base interactions energy: -442.187 where: short stacking energy: -183.284 Base-Backbone interact. energy: -0.807 local terms energy: -190.653776 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -57.822 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -613.300349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.300349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.457846 (E_RNA) where: Base-Base interactions energy: -439.198 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.257 local terms energy: -174.002926 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -588.970958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.970958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150776 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.059 local terms energy: -162.690851 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -534.645889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.645889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.713351 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -154.464 Base-Backbone interact. energy: 0.142 local terms energy: -156.930328 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -707.744094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.744094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.806980 (E_RNA) where: Base-Base interactions energy: -495.569 where: short stacking energy: -196.459 Base-Backbone interact. energy: 0.175 local terms energy: -212.412653 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -59.613 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -690.389327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.389327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.549339 (E_RNA) where: Base-Base interactions energy: -488.641 where: short stacking energy: -198.645 Base-Backbone interact. energy: -0.574 local terms energy: -201.333994 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -38.567 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -693.278073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.278073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.361145 (E_RNA) where: Base-Base interactions energy: -492.626 where: short stacking energy: -193.119 Base-Backbone interact. energy: -0.266 local terms energy: -200.469771 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -678.044878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.044878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.296234 (E_RNA) where: Base-Base interactions energy: -481.282 where: short stacking energy: -203.751 Base-Backbone interact. energy: 0.003 local terms energy: -197.017179 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -40.580 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -655.486122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.486122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.945542 (E_RNA) where: Base-Base interactions energy: -452.438 where: short stacking energy: -191.649 Base-Backbone interact. energy: -1.091 local terms energy: -202.416687 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -61.623 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -665.630099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.630099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.073366 (E_RNA) where: Base-Base interactions energy: -464.414 where: short stacking energy: -190.547 Base-Backbone interact. energy: -1.011 local terms energy: -200.648229 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -38.990 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -60.711 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -627.600143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.600143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.229374 (E_RNA) where: Base-Base interactions energy: -441.585 where: short stacking energy: -179.013 Base-Backbone interact. energy: 1.640 local terms energy: -188.284705 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -56.837 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -625.481540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.481540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.657564 (E_RNA) where: Base-Base interactions energy: -458.069 where: short stacking energy: -177.779 Base-Backbone interact. energy: 1.522 local terms energy: -170.110547 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -58.747 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -590.834651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.834651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.264177 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -176.322 Base-Backbone interact. energy: 0.739 local terms energy: -173.111735 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -554.680535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.680535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.458361 (E_RNA) where: Base-Base interactions energy: -402.901 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.126 local terms energy: -152.430701 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -706.842166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.842166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.394145 (E_RNA) where: Base-Base interactions energy: -495.469 where: short stacking energy: -213.802 Base-Backbone interact. energy: -0.051 local terms energy: -211.874349 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -41.496 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -693.676512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.676512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.071412 (E_RNA) where: Base-Base interactions energy: -490.936 where: short stacking energy: -195.287 Base-Backbone interact. energy: 1.979 local terms energy: -205.114037 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -63.046 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -668.071390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.071390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.530713 (E_RNA) where: Base-Base interactions energy: -479.171 where: short stacking energy: -194.194 Base-Backbone interact. energy: -0.055 local terms energy: -189.304288 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -36.863 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -55.763 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -660.396666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.396666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.785351 (E_RNA) where: Base-Base interactions energy: -449.371 where: short stacking energy: -187.936 Base-Backbone interact. energy: -0.094 local terms energy: -211.320201 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -656.123297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.123297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.132170 (E_RNA) where: Base-Base interactions energy: -451.229 where: short stacking energy: -188.181 Base-Backbone interact. energy: -0.565 local terms energy: -205.337797 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -32.370 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -626.505693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.505693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.756789 (E_RNA) where: Base-Base interactions energy: -455.479 where: short stacking energy: -183.020 Base-Backbone interact. energy: -0.123 local terms energy: -171.154487 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -56.196 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -628.757614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.757614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.386924 (E_RNA) where: Base-Base interactions energy: -442.448 where: short stacking energy: -186.690 Base-Backbone interact. energy: -0.004 local terms energy: -186.934092 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -615.161538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.161538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.942337 (E_RNA) where: Base-Base interactions energy: -431.600 where: short stacking energy: -192.666 Base-Backbone interact. energy: -0.057 local terms energy: -184.286275 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -34.295 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -58.784 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -599.373158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.373158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.757524 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.417 local terms energy: -173.422202 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -53.583 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -558.627942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.627942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.923140 (E_RNA) where: Base-Base interactions energy: -392.417 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.690 local terms energy: -165.816731 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -710.582399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.582399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.032826 (E_RNA) where: Base-Base interactions energy: -496.347 where: short stacking energy: -213.337 Base-Backbone interact. energy: -0.045 local terms energy: -214.640803 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -64.774 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -701.955224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.955224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.779439 (E_RNA) where: Base-Base interactions energy: -490.446 where: short stacking energy: -203.502 Base-Backbone interact. energy: -0.002 local terms energy: -212.331405 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -64.065 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -673.742585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.742585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.178184 (E_RNA) where: Base-Base interactions energy: -470.632 where: short stacking energy: -197.369 Base-Backbone interact. energy: -0.324 local terms energy: -203.222229 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -666.424164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.424164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.124262 (E_RNA) where: Base-Base interactions energy: -456.261 where: short stacking energy: -197.753 Base-Backbone interact. energy: -0.077 local terms energy: -210.785603 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -44.166 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -59.773 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -655.075040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.075040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.392300 (E_RNA) where: Base-Base interactions energy: -451.899 where: short stacking energy: -197.604 Base-Backbone interact. energy: -0.170 local terms energy: -203.323298 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -36.920 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -623.198660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.198660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.584929 (E_RNA) where: Base-Base interactions energy: -445.479 where: short stacking energy: -181.762 Base-Backbone interact. energy: -0.988 local terms energy: -177.118131 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -54.225 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -622.656956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.656956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.277470 (E_RNA) where: Base-Base interactions energy: -455.740 where: short stacking energy: -184.317 Base-Backbone interact. energy: -0.713 local terms energy: -166.824491 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -593.219843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.411261 (E_RNA) where: Base-Base interactions energy: -414.325 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.095 local terms energy: -178.991719 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -54.187 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -588.908608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.908608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.300801 (E_RNA) where: Base-Base interactions energy: -421.453 where: short stacking energy: -189.334 Base-Backbone interact. energy: -0.182 local terms energy: -167.666378 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -54.003 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -535.184275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.184275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.750889 (E_RNA) where: Base-Base interactions energy: -371.643 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.823 local terms energy: -163.285664 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -704.492257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.492257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.602235 (E_RNA) where: Base-Base interactions energy: -491.916 where: short stacking energy: -217.562 Base-Backbone interact. energy: -0.593 local terms energy: -212.093697 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -64.457 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -705.043891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.043891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.733540 (E_RNA) where: Base-Base interactions energy: -506.769 where: short stacking energy: -216.442 Base-Backbone interact. energy: -0.003 local terms energy: -198.961771 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -31.114 tors. eta vs tors. theta energy: -65.150 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -665.941857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.941857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.607735 (E_RNA) where: Base-Base interactions energy: -467.060 where: short stacking energy: -186.575 Base-Backbone interact. energy: -1.869 local terms energy: -197.678338 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -61.187 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -677.401040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.401040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.789285 (E_RNA) where: Base-Base interactions energy: -477.336 where: short stacking energy: -197.843 Base-Backbone interact. energy: -0.463 local terms energy: -199.990375 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -661.808363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.808363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.324701 (E_RNA) where: Base-Base interactions energy: -460.622 where: short stacking energy: -193.429 Base-Backbone interact. energy: 0.063 local terms energy: -201.765690 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -60.234 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -627.709809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.946432 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -178.272 Base-Backbone interact. energy: -0.987 local terms energy: -183.699658 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -39.552 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -627.450808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.450808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.784387 (E_RNA) where: Base-Base interactions energy: -444.667 where: short stacking energy: -180.329 Base-Backbone interact. energy: -0.010 local terms energy: -183.106990 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -39.404 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -624.425357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.425357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.112484 (E_RNA) where: Base-Base interactions energy: -441.445 where: short stacking energy: -180.568 Base-Backbone interact. energy: -1.110 local terms energy: -182.557523 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -566.380949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.380949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.655720 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -157.604 Base-Backbone interact. energy: 3.230 local terms energy: -173.650699 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -529.835542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.835542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.950099 (E_RNA) where: Base-Base interactions energy: -381.250 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.720 local terms energy: -148.980371 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -717.418860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.418860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.573382 (E_RNA) where: Base-Base interactions energy: -498.686 where: short stacking energy: -213.664 Base-Backbone interact. energy: -0.222 local terms energy: -218.664792 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -67.125 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -688.610631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.610631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.117585 (E_RNA) where: Base-Base interactions energy: -481.337 where: short stacking energy: -202.625 Base-Backbone interact. energy: -0.087 local terms energy: -207.693997 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -676.254772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.254772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.848798 (E_RNA) where: Base-Base interactions energy: -470.345 where: short stacking energy: -191.661 Base-Backbone interact. energy: -0.146 local terms energy: -206.357273 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -56.131 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -664.298591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.298591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.725573 (E_RNA) where: Base-Base interactions energy: -473.880 where: short stacking energy: -204.843 Base-Backbone interact. energy: -0.021 local terms energy: -190.824741 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -641.051973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.051973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.153168 (E_RNA) where: Base-Base interactions energy: -453.543 where: short stacking energy: -177.374 Base-Backbone interact. energy: -0.765 local terms energy: -186.845067 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -63.570 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -646.319220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.319220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.950074 (E_RNA) where: Base-Base interactions energy: -464.938 where: short stacking energy: -191.127 Base-Backbone interact. energy: -0.251 local terms energy: -181.760856 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -627.471577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.471577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.317884 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -191.140 Base-Backbone interact. energy: -0.102 local terms energy: -179.106632 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -59.200 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -616.950188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.950188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.084176 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -179.121 Base-Backbone interact. energy: 1.117 local terms energy: -177.372083 where: bonds (distance) C4'-P energy: -31.227 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -39.481 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -58.410 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -580.960652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.109270 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.123 local terms energy: -175.821050 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -555.642976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.642976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.021472 (E_RNA) where: Base-Base interactions energy: -400.335 where: short stacking energy: -156.339 Base-Backbone interact. energy: 1.122 local terms energy: -156.808345 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -714.272627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.272627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.472536 (E_RNA) where: Base-Base interactions energy: -501.342 where: short stacking energy: -214.962 Base-Backbone interact. energy: -0.022 local terms energy: -213.108145 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -699.496125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.496125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.630571 (E_RNA) where: Base-Base interactions energy: -488.176 where: short stacking energy: -215.258 Base-Backbone interact. energy: -0.012 local terms energy: -211.442521 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -40.251 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -687.432177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.432177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.926423 (E_RNA) where: Base-Base interactions energy: -484.755 where: short stacking energy: -202.376 Base-Backbone interact. energy: 0.228 local terms energy: -203.399204 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -58.812 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -653.555263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.555263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.728827 (E_RNA) where: Base-Base interactions energy: -461.276 where: short stacking energy: -191.598 Base-Backbone interact. energy: -0.026 local terms energy: -192.426772 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -63.751 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -649.598385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.598385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.955769 (E_RNA) where: Base-Base interactions energy: -450.150 where: short stacking energy: -190.678 Base-Backbone interact. energy: -0.120 local terms energy: -199.685890 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -642.338290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.338290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.446314 (E_RNA) where: Base-Base interactions energy: -448.922 where: short stacking energy: -186.759 Base-Backbone interact. energy: 0.768 local terms energy: -194.291696 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -59.911 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -631.629605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.629605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.029197 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -180.074 Base-Backbone interact. energy: -0.028 local terms energy: -191.788704 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -61.302 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -614.879248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.879248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.072227 (E_RNA) where: Base-Base interactions energy: -427.339 where: short stacking energy: -182.243 Base-Backbone interact. energy: -0.027 local terms energy: -187.706690 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -57.193 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -598.740075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.740075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.070302 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.135 local terms energy: -178.682554 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -541.590400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.590400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.934962 (E_RNA) where: Base-Base interactions energy: -383.933 where: short stacking energy: -152.392 Base-Backbone interact. energy: -1.424 local terms energy: -156.577203 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -705.471863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.471863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.742168 (E_RNA) where: Base-Base interactions energy: -502.237 where: short stacking energy: -211.788 Base-Backbone interact. energy: -0.081 local terms energy: -203.424286 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -64.652 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -688.480824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.480824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.042376 (E_RNA) where: Base-Base interactions energy: -482.260 where: short stacking energy: -196.405 Base-Backbone interact. energy: -0.082 local terms energy: -206.699910 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -666.751952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.751952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.779146 (E_RNA) where: Base-Base interactions energy: -475.752 where: short stacking energy: -196.837 Base-Backbone interact. energy: 0.273 local terms energy: -192.300224 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -61.093 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -669.097109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.097109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.425044 (E_RNA) where: Base-Base interactions energy: -468.419 where: short stacking energy: -206.906 Base-Backbone interact. energy: -0.306 local terms energy: -200.699795 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -66.373 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -632.440674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.440674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.848681 (E_RNA) where: Base-Base interactions energy: -440.260 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.772 local terms energy: -191.816531 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -28.515 tors. eta vs tors. theta energy: -55.390 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -636.040157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.040157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.087683 (E_RNA) where: Base-Base interactions energy: -449.453 where: short stacking energy: -179.885 Base-Backbone interact. energy: -0.318 local terms energy: -186.317347 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -57.046 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -622.572515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.572515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.127380 (E_RNA) where: Base-Base interactions energy: -434.818 where: short stacking energy: -184.093 Base-Backbone interact. energy: -0.098 local terms energy: -188.211583 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -615.692836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.692836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.544801 (E_RNA) where: Base-Base interactions energy: -406.640 where: short stacking energy: -169.236 Base-Backbone interact. energy: -0.226 local terms energy: -209.678038 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -597.861907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.861907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118137 (E_RNA) where: Base-Base interactions energy: -421.070 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.397 local terms energy: -176.651695 where: bonds (distance) C4'-P energy: -32.919 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -53.890 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -540.333515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.627799 (E_RNA) where: Base-Base interactions energy: -385.310 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.358 local terms energy: -154.960276 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -697.121481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.121481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.338317 (E_RNA) where: Base-Base interactions energy: -496.640 where: short stacking energy: -204.108 Base-Backbone interact. energy: -1.140 local terms energy: -199.557982 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -62.955 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -697.474658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.474658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.676343 (E_RNA) where: Base-Base interactions energy: -479.369 where: short stacking energy: -200.633 Base-Backbone interact. energy: 0.314 local terms energy: -218.622060 where: bonds (distance) C4'-P energy: -36.155 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -687.794072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.794072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.061098 (E_RNA) where: Base-Base interactions energy: -476.580 where: short stacking energy: -202.416 Base-Backbone interact. energy: -0.036 local terms energy: -211.445345 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -669.593745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.593745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.746060 (E_RNA) where: Base-Base interactions energy: -472.956 where: short stacking energy: -197.243 Base-Backbone interact. energy: -0.843 local terms energy: -196.947215 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -57.741 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -651.406494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.406494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.279467 (E_RNA) where: Base-Base interactions energy: -460.404 where: short stacking energy: -190.699 Base-Backbone interact. energy: -0.549 local terms energy: -191.326242 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -62.572 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -627.715499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.715499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.237436 (E_RNA) where: Base-Base interactions energy: -453.649 where: short stacking energy: -176.952 Base-Backbone interact. energy: -0.337 local terms energy: -174.251624 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -630.663683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.663683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.822283 (E_RNA) where: Base-Base interactions energy: -460.919 where: short stacking energy: -182.529 Base-Backbone interact. energy: -0.013 local terms energy: -169.890356 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -613.657539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.657539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.013075 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -176.351 Base-Backbone interact. energy: 2.142 local terms energy: -171.626362 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -571.366583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.751326 (E_RNA) where: Base-Base interactions energy: -412.802 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.089 local terms energy: -158.860202 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -549.733952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.733952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430980 (E_RNA) where: Base-Base interactions energy: -390.978 where: short stacking energy: -154.307 Base-Backbone interact. energy: 0.334 local terms energy: -159.786340 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -717.515002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.515002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.049683 (E_RNA) where: Base-Base interactions energy: -497.158 where: short stacking energy: -210.790 Base-Backbone interact. energy: 1.313 local terms energy: -222.204061 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -67.319 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -699.119580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.119580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.285581 (E_RNA) where: Base-Base interactions energy: -485.733 where: short stacking energy: -191.622 Base-Backbone interact. energy: -0.101 local terms energy: -213.451518 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -60.696 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -667.115492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.115492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.274371 (E_RNA) where: Base-Base interactions energy: -472.534 where: short stacking energy: -208.187 Base-Backbone interact. energy: -0.008 local terms energy: -194.732071 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -665.804198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.804198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.115969 (E_RNA) where: Base-Base interactions energy: -476.574 where: short stacking energy: -204.687 Base-Backbone interact. energy: 0.807 local terms energy: -190.349115 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -62.246 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -658.829314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.829314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.050126 (E_RNA) where: Base-Base interactions energy: -467.943 where: short stacking energy: -187.773 Base-Backbone interact. energy: -0.117 local terms energy: -191.990835 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -634.837022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.837022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.080063 (E_RNA) where: Base-Base interactions energy: -451.896 where: short stacking energy: -175.236 Base-Backbone interact. energy: -0.228 local terms energy: -182.955821 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -620.314643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.314643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.055223 (E_RNA) where: Base-Base interactions energy: -450.065 where: short stacking energy: -189.263 Base-Backbone interact. energy: -0.471 local terms energy: -170.519854 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -632.115240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.115240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.301497 (E_RNA) where: Base-Base interactions energy: -447.323 where: short stacking energy: -175.147 Base-Backbone interact. energy: -0.239 local terms energy: -184.739693 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -28.723 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -573.489560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.489560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.994234 (E_RNA) where: Base-Base interactions energy: -402.375 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.021 local terms energy: -172.598262 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -566.041164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.041164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.633123 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -163.135 Base-Backbone interact. energy: 0.605 local terms energy: -172.026506 where: bonds (distance) C4'-P energy: -35.073 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -28.079 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -718.926876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.926876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.065875 (E_RNA) where: Base-Base interactions energy: -505.129 where: short stacking energy: -215.354 Base-Backbone interact. energy: -0.267 local terms energy: -213.669965 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -692.360678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.360678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.476205 (E_RNA) where: Base-Base interactions energy: -485.589 where: short stacking energy: -196.022 Base-Backbone interact. energy: -0.528 local terms energy: -206.358491 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -55.207 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -691.176364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.176364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.345252 (E_RNA) where: Base-Base interactions energy: -483.293 where: short stacking energy: -213.778 Base-Backbone interact. energy: -0.668 local terms energy: -207.383957 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -35.635 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -66.374 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -678.953943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.953943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.078453 (E_RNA) where: Base-Base interactions energy: -474.580 where: short stacking energy: -193.053 Base-Backbone interact. energy: -0.105 local terms energy: -204.393715 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -61.094 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -663.894299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.894299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.435783 (E_RNA) where: Base-Base interactions energy: -467.244 where: short stacking energy: -196.170 Base-Backbone interact. energy: -0.213 local terms energy: -196.977804 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -57.649 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -616.055418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.055418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.724202 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -174.286 Base-Backbone interact. energy: -0.078 local terms energy: -190.531318 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -37.602 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -624.990512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.990512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.188708 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -192.179 Base-Backbone interact. energy: -0.095 local terms energy: -175.370857 where: bonds (distance) C4'-P energy: -34.194 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -599.911020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.911020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.027203 (E_RNA) where: Base-Base interactions energy: -435.527 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.236 local terms energy: -164.264278 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -570.930559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.930559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646359 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -176.533 Base-Backbone interact. energy: -0.022 local terms energy: -157.270326 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -57.171 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -564.830146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272812 (E_RNA) where: Base-Base interactions energy: -412.901 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.197 local terms energy: -152.174563 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -706.886137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.886137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.279510 (E_RNA) where: Base-Base interactions energy: -493.204 where: short stacking energy: -211.069 Base-Backbone interact. energy: -2.564 local terms energy: -211.511089 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -69.400 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -691.424785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.424785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.770983 (E_RNA) where: Base-Base interactions energy: -487.021 where: short stacking energy: -206.843 Base-Backbone interact. energy: -0.003 local terms energy: -204.747296 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -65.077 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -683.235404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.235404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.646136 (E_RNA) where: Base-Base interactions energy: -483.488 where: short stacking energy: -208.152 Base-Backbone interact. energy: 0.216 local terms energy: -200.374266 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -62.334 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -687.882707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.882707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.154828 (E_RNA) where: Base-Base interactions energy: -492.783 where: short stacking energy: -219.494 Base-Backbone interact. energy: 1.384 local terms energy: -196.755754 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -68.202 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -654.058182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.058182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.245839 (E_RNA) where: Base-Base interactions energy: -460.121 where: short stacking energy: -194.560 Base-Backbone interact. energy: -0.490 local terms energy: -193.635419 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -38.731 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -642.347348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.347348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.334806 (E_RNA) where: Base-Base interactions energy: -451.563 where: short stacking energy: -179.668 Base-Backbone interact. energy: -0.100 local terms energy: -192.671929 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -61.282 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -641.065484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.065484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.680067 (E_RNA) where: Base-Base interactions energy: -450.088 where: short stacking energy: -174.489 Base-Backbone interact. energy: 1.352 local terms energy: -193.943332 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -56.599 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -605.153590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.268270 (E_RNA) where: Base-Base interactions energy: -429.915 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.435 local terms energy: -174.918538 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -585.577698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.577698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.265555 (E_RNA) where: Base-Base interactions energy: -413.840 where: short stacking energy: -176.750 Base-Backbone interact. energy: -0.325 local terms energy: -172.100779 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -38.891 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -577.528785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.528785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.327552 (E_RNA) where: Base-Base interactions energy: -401.248 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.044 local terms energy: -177.035169 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -711.616160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.616160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.670654 (E_RNA) where: Base-Base interactions energy: -496.833 where: short stacking energy: -212.612 Base-Backbone interact. energy: -0.012 local terms energy: -214.824888 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -701.475600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.475600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.350606 (E_RNA) where: Base-Base interactions energy: -483.739 where: short stacking energy: -214.161 Base-Backbone interact. energy: -3.060 local terms energy: -215.551648 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -691.184147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.184147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.324660 (E_RNA) where: Base-Base interactions energy: -482.433 where: short stacking energy: -202.623 Base-Backbone interact. energy: -0.017 local terms energy: -208.875148 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -662.314063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.314063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.985102 (E_RNA) where: Base-Base interactions energy: -464.883 where: short stacking energy: -195.150 Base-Backbone interact. energy: -0.018 local terms energy: -198.084274 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -35.368 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -61.613 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -674.240699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.240699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.433563 (E_RNA) where: Base-Base interactions energy: -479.364 where: short stacking energy: -201.649 Base-Backbone interact. energy: -0.085 local terms energy: -194.984101 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -66.190 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -632.059019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.059019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.282164 (E_RNA) where: Base-Base interactions energy: -457.257 where: short stacking energy: -189.650 Base-Backbone interact. energy: -0.207 local terms energy: -174.817508 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -664.074214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.074214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.301103 (E_RNA) where: Base-Base interactions energy: -464.828 where: short stacking energy: -194.296 Base-Backbone interact. energy: -0.353 local terms energy: -199.120137 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -614.490832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.490832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.726606 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.095 local terms energy: -184.476322 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -56.879 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -595.871759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.526884 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.338 local terms energy: -177.568124 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -36.847 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -582.401857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.401857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.744291 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -168.970 Base-Backbone interact. energy: 3.046 local terms energy: -183.201864 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -713.581863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.581863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.720355 (E_RNA) where: Base-Base interactions energy: -497.876 where: short stacking energy: -207.949 Base-Backbone interact. energy: 0.079 local terms energy: -215.923151 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -65.539 Dist. restrs. and SS energy: 0.138 (S_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: 394 Temperature: 0.950000 Total energy: -696.500970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.500970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.009179 (E_RNA) where: Base-Base interactions energy: -490.727 where: short stacking energy: -199.000 Base-Backbone interact. energy: -0.109 local terms energy: -206.173524 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -683.055369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.055369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.107229 (E_RNA) where: Base-Base interactions energy: -482.058 where: short stacking energy: -194.827 Base-Backbone interact. energy: -0.103 local terms energy: -200.945496 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -63.419 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -652.992992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.992992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.111240 (E_RNA) where: Base-Base interactions energy: -468.664 where: short stacking energy: -194.105 Base-Backbone interact. energy: -0.225 local terms energy: -184.222391 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -59.140 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -666.204780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.204780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.371722 (E_RNA) where: Base-Base interactions energy: -477.564 where: short stacking energy: -202.511 Base-Backbone interact. energy: 1.037 local terms energy: -189.844506 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -64.181 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -625.719789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.719789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.641727 (E_RNA) where: Base-Base interactions energy: -447.311 where: short stacking energy: -180.441 Base-Backbone interact. energy: -1.247 local terms energy: -178.083454 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -607.602588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.602588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.645044 (E_RNA) where: Base-Base interactions energy: -428.572 where: short stacking energy: -168.884 Base-Backbone interact. energy: -1.183 local terms energy: -177.890121 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -648.154849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.154849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.954339 (E_RNA) where: Base-Base interactions energy: -463.969 where: short stacking energy: -186.942 Base-Backbone interact. energy: -0.004 local terms energy: -184.981337 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -56.661 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -584.696341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857433 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.377 local terms energy: -172.461650 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -583.253479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932109 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -175.439 Base-Backbone interact. energy: 0.084 local terms energy: -164.301167 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -55.341 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -707.632922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.632922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.006225 (E_RNA) where: Base-Base interactions energy: -494.956 where: short stacking energy: -216.723 Base-Backbone interact. energy: -0.013 local terms energy: -214.037823 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -33.628 tors. eta vs tors. theta energy: -66.134 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -692.397206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.397206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.030642 (E_RNA) where: Base-Base interactions energy: -487.159 where: short stacking energy: -211.436 Base-Backbone interact. energy: 0.109 local terms energy: -205.981084 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -36.230 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -682.254710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.254710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.290250 (E_RNA) where: Base-Base interactions energy: -472.086 where: short stacking energy: -196.026 Base-Backbone interact. energy: -0.005 local terms energy: -210.199077 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -41.966 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -62.853 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -671.790932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.790932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.092082 (E_RNA) where: Base-Base interactions energy: -472.339 where: short stacking energy: -188.879 Base-Backbone interact. energy: 3.095 local terms energy: -202.848782 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -63.441 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -620.071357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.071357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.603127 (E_RNA) where: Base-Base interactions energy: -424.247 where: short stacking energy: -178.427 Base-Backbone interact. energy: -0.605 local terms energy: -195.750389 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -58.041 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -642.273884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.273884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.510443 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -176.569 Base-Backbone interact. energy: -0.492 local terms energy: -196.854001 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -598.811704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.811704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.199362 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.137 local terms energy: -174.417607 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -613.569889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.569889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553270 (E_RNA) where: Base-Base interactions energy: -433.327 where: short stacking energy: -174.770 Base-Backbone interact. energy: -0.174 local terms energy: -181.052675 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -55.963 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -573.740766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.740766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.116634 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -162.455 Base-Backbone interact. energy: 0.640 local terms energy: -183.192410 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -570.994128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973534 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -168.374 Base-Backbone interact. energy: 1.242 local terms energy: -158.500197 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -53.622 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -706.960779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.960779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.503461 (E_RNA) where: Base-Base interactions energy: -496.161 where: short stacking energy: -202.961 Base-Backbone interact. energy: -0.422 local terms energy: -210.921130 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -62.250 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -691.262064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.262064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.582372 (E_RNA) where: Base-Base interactions energy: -480.212 where: short stacking energy: -188.982 Base-Backbone interact. energy: -0.005 local terms energy: -211.364505 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -690.397368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.397368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.783340 (E_RNA) where: Base-Base interactions energy: -482.902 where: short stacking energy: -200.571 Base-Backbone interact. energy: -0.693 local terms energy: -207.187838 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -673.677916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.677916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.935747 (E_RNA) where: Base-Base interactions energy: -466.571 where: short stacking energy: -197.611 Base-Backbone interact. energy: -0.208 local terms energy: -207.157071 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -636.585252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.585252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.855699 (E_RNA) where: Base-Base interactions energy: -445.791 where: short stacking energy: -179.211 Base-Backbone interact. energy: -0.336 local terms energy: -190.728984 where: bonds (distance) C4'-P energy: -36.442 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -608.448361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.448361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848326 (E_RNA) where: Base-Base interactions energy: -445.057 where: short stacking energy: -187.523 Base-Backbone interact. energy: -0.406 local terms energy: -163.384731 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -60.301 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -596.439581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.439581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.902657 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.121 local terms energy: -155.899517 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -589.848324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.848324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.392019 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.431 local terms energy: -176.375924 where: bonds (distance) C4'-P energy: -33.644 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -566.180209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.180209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.967010 (E_RNA) where: Base-Base interactions energy: -391.515 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.304 local terms energy: -175.148226 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -551.658526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.405489 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.499 local terms energy: -166.661700 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -711.487515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.487515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.920636 (E_RNA) where: Base-Base interactions energy: -498.690 where: short stacking energy: -210.141 Base-Backbone interact. energy: -0.188 local terms energy: -213.043382 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -48.322 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -66.509 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -698.603098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.603098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.091798 (E_RNA) where: Base-Base interactions energy: -479.980 where: short stacking energy: -212.826 Base-Backbone interact. energy: -0.402 local terms energy: -218.709673 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -29.352 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -682.669675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.669675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.004795 (E_RNA) where: Base-Base interactions energy: -478.941 where: short stacking energy: -197.831 Base-Backbone interact. energy: -0.328 local terms energy: -203.735079 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -42.540 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -671.775128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.775128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.238246 (E_RNA) where: Base-Base interactions energy: -475.844 where: short stacking energy: -199.455 Base-Backbone interact. energy: -0.247 local terms energy: -196.147761 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -61.254 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -668.380475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.380475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.798848 (E_RNA) where: Base-Base interactions energy: -466.161 where: short stacking energy: -198.452 Base-Backbone interact. energy: -0.005 local terms energy: -202.632661 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -629.763475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.763475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.279967 (E_RNA) where: Base-Base interactions energy: -449.162 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.645 local terms energy: -180.472767 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -582.921505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.112130 (E_RNA) where: Base-Base interactions energy: -411.173 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.227 local terms energy: -171.711780 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -576.406389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.406389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.937368 (E_RNA) where: Base-Base interactions energy: -408.768 where: short stacking energy: -158.467 Base-Backbone interact. energy: 0.118 local terms energy: -168.287341 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -590.440378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.641563 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -178.803 Base-Backbone interact. energy: -0.884 local terms energy: -155.832199 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -58.338 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -552.524971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.524971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.650336 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.461 local terms energy: -159.874841 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -711.591273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.591273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.768670 (E_RNA) where: Base-Base interactions energy: -491.414 where: short stacking energy: -204.959 Base-Backbone interact. energy: -0.069 local terms energy: -220.285734 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -40.467 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -697.408896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.408896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.815693 (E_RNA) where: Base-Base interactions energy: -482.323 where: short stacking energy: -212.675 Base-Backbone interact. energy: -0.004 local terms energy: -215.489670 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -45.581 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -68.045 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -692.609513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.609513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.788122 (E_RNA) where: Base-Base interactions energy: -489.373 where: short stacking energy: -214.809 Base-Backbone interact. energy: 0.028 local terms energy: -203.443058 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -65.083 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -680.348589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.348589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.804149 (E_RNA) where: Base-Base interactions energy: -478.214 where: short stacking energy: -195.889 Base-Backbone interact. energy: -0.087 local terms energy: -202.503351 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -665.982866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.982866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.051470 (E_RNA) where: Base-Base interactions energy: -475.615 where: short stacking energy: -197.097 Base-Backbone interact. energy: -0.051 local terms energy: -190.385016 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -623.295522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.295522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.484880 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -176.963 Base-Backbone interact. energy: -0.799 local terms energy: -193.171995 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -604.731087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.731087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.381498 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.672 local terms energy: -181.145979 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -584.490159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.490159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.854953 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -168.662 Base-Backbone interact. energy: 2.480 local terms energy: -166.727777 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -596.762319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.762319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.974470 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.375 local terms energy: -177.561927 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -543.607179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.607179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.924641 (E_RNA) where: Base-Base interactions energy: -395.805 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.168 local terms energy: -147.951590 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -703.244798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.244798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.354687 (E_RNA) where: Base-Base interactions energy: -489.235 where: short stacking energy: -203.460 Base-Backbone interact. energy: -0.037 local terms energy: -214.082693 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -40.355 flat angles C4'-P-C4' energy: -46.485 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -700.064470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.064470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.096222 (E_RNA) where: Base-Base interactions energy: -488.958 where: short stacking energy: -207.085 Base-Backbone interact. energy: -0.180 local terms energy: -211.958124 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -65.868 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -676.937741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.937741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.320163 (E_RNA) where: Base-Base interactions energy: -461.853 where: short stacking energy: -194.590 Base-Backbone interact. energy: 0.217 local terms energy: -215.683887 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -65.444 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -665.560642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.560642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.310741 (E_RNA) where: Base-Base interactions energy: -461.014 where: short stacking energy: -188.634 Base-Backbone interact. energy: 1.012 local terms energy: -206.308727 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -63.922 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -658.270753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.270753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.664729 (E_RNA) where: Base-Base interactions energy: -471.819 where: short stacking energy: -184.136 Base-Backbone interact. energy: -0.130 local terms energy: -186.715325 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -59.982 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -611.913066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.913066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.057094 (E_RNA) where: Base-Base interactions energy: -439.076 where: short stacking energy: -175.942 Base-Backbone interact. energy: 0.931 local terms energy: -173.912762 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -611.700714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.700714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.894175 (E_RNA) where: Base-Base interactions energy: -438.601 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.420 local terms energy: -172.873470 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -595.555043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.555043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.365257 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.111 local terms energy: -175.995114 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -563.905562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.905562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848324 (E_RNA) where: Base-Base interactions energy: -411.412 where: short stacking energy: -163.323 Base-Backbone interact. energy: -0.210 local terms energy: -154.225855 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -561.845486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219894 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -156.949 Base-Backbone interact. energy: -1.021 local terms energy: -170.275784 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -701.866523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.866523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.232765 (E_RNA) where: Base-Base interactions energy: -495.077 where: short stacking energy: -202.497 Base-Backbone interact. energy: -0.086 local terms energy: -207.069428 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -40.566 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -712.442984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.442984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.264070 (E_RNA) where: Base-Base interactions energy: -503.182 where: short stacking energy: -201.859 Base-Backbone interact. energy: 0.378 local terms energy: -210.459476 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -678.638220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.638220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.216620 (E_RNA) where: Base-Base interactions energy: -469.488 where: short stacking energy: -198.405 Base-Backbone interact. energy: -0.042 local terms energy: -209.686595 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -40.587 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -670.371192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.371192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.101477 (E_RNA) where: Base-Base interactions energy: -458.191 where: short stacking energy: -191.634 Base-Backbone interact. energy: -0.653 local terms energy: -212.257456 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -65.380 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -649.899456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.899456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.059077 (E_RNA) where: Base-Base interactions energy: -449.478 where: short stacking energy: -177.845 Base-Backbone interact. energy: -0.291 local terms energy: -200.290550 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -60.134 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -628.630251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.630251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.977948 (E_RNA) where: Base-Base interactions energy: -450.431 where: short stacking energy: -177.360 Base-Backbone interact. energy: -0.214 local terms energy: -178.333448 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -37.801 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -53.572 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -611.884312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.884312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.413381 (E_RNA) where: Base-Base interactions energy: -439.831 where: short stacking energy: -174.814 Base-Backbone interact. energy: 0.227 local terms energy: -172.809209 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -599.010931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.310264 (E_RNA) where: Base-Base interactions energy: -423.778 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.143 local terms energy: -175.389576 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -550.512126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.512126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.799453 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.019 local terms energy: -160.347244 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -546.759370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.759370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.339343 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -149.068 Base-Backbone interact. energy: -0.179 local terms energy: -149.672819 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -705.129802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.129802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.334982 (E_RNA) where: Base-Base interactions energy: -493.559 where: short stacking energy: -215.088 Base-Backbone interact. energy: -0.003 local terms energy: -211.773194 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -40.556 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -68.578 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -693.779499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.779499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.983061 (E_RNA) where: Base-Base interactions energy: -483.345 where: short stacking energy: -203.366 Base-Backbone interact. energy: 0.030 local terms energy: -210.667972 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -38.823 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -61.521 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -691.034336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.034336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.503691 (E_RNA) where: Base-Base interactions energy: -494.190 where: short stacking energy: -201.218 Base-Backbone interact. energy: -0.052 local terms energy: -197.262039 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -63.951 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -674.567535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.567535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.274128 (E_RNA) where: Base-Base interactions energy: -472.207 where: short stacking energy: -198.522 Base-Backbone interact. energy: -0.454 local terms energy: -202.612545 where: bonds (distance) C4'-P energy: -37.161 bonds (distance) P-C4' energy: -36.028 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -655.091305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.091305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.270671 (E_RNA) where: Base-Base interactions energy: -459.740 where: short stacking energy: -192.921 Base-Backbone interact. energy: -0.047 local terms energy: -195.482758 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -62.974 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -634.916008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.916008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.254659 (E_RNA) where: Base-Base interactions energy: -456.674 where: short stacking energy: -174.810 Base-Backbone interact. energy: 0.538 local terms energy: -179.118697 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -57.044 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -621.112785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.112785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.591563 (E_RNA) where: Base-Base interactions energy: -434.765 where: short stacking energy: -173.734 Base-Backbone interact. energy: -0.247 local terms energy: -186.579867 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -33.914 flat angles C4'-P-C4' energy: -37.089 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -599.851928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.851928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.124625 (E_RNA) where: Base-Base interactions energy: -436.513 where: short stacking energy: -176.903 Base-Backbone interact. energy: -0.309 local terms energy: -163.302717 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -570.531949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.190504 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.452 local terms energy: -165.203089 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -53.225 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -556.095764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.095764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.541366 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -162.193 Base-Backbone interact. energy: -0.276 local terms energy: -152.897884 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -704.173197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.173197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.535946 (E_RNA) where: Base-Base interactions energy: -484.812 where: short stacking energy: -200.364 Base-Backbone interact. energy: -0.316 local terms energy: -219.408831 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -62.265 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -687.862213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.862213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.037997 (E_RNA) where: Base-Base interactions energy: -495.149 where: short stacking energy: -213.155 Base-Backbone interact. energy: 0.230 local terms energy: -193.119541 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -37.881 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -62.020 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -683.774717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.774717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.260828 (E_RNA) where: Base-Base interactions energy: -473.100 where: short stacking energy: -199.864 Base-Backbone interact. energy: -0.077 local terms energy: -211.084167 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -38.144 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -64.633 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -671.184727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.184727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.806799 (E_RNA) where: Base-Base interactions energy: -481.752 where: short stacking energy: -193.105 Base-Backbone interact. energy: -0.204 local terms energy: -189.850818 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -61.556 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -649.148604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.148604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.671642 (E_RNA) where: Base-Base interactions energy: -466.544 where: short stacking energy: -196.020 Base-Backbone interact. energy: -1.109 local terms energy: -182.018470 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -62.025 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -644.978618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.978618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.455391 (E_RNA) where: Base-Base interactions energy: -442.748 where: short stacking energy: -182.249 Base-Backbone interact. energy: -0.066 local terms energy: -202.640930 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -45.199 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -61.429 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -606.849737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.849737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.155072 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -170.409 Base-Backbone interact. energy: -0.129 local terms energy: -186.149493 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -54.074 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -603.707798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.707798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.550005 (E_RNA) where: Base-Base interactions energy: -433.929 where: short stacking energy: -170.204 Base-Backbone interact. energy: -0.518 local terms energy: -170.102927 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -554.607086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295033 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -145.793 Base-Backbone interact. energy: -0.285 local terms energy: -170.323491 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -35.425 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -547.832240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.832240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626847 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -160.471 Base-Backbone interact. energy: 0.748 local terms energy: -154.546427 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -45.203 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -696.559843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.559843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.693324 (E_RNA) where: Base-Base interactions energy: -481.859 where: short stacking energy: -199.919 Base-Backbone interact. energy: -0.396 local terms energy: -214.437795 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -62.783 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -697.070930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.070930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.870620 (E_RNA) where: Base-Base interactions energy: -497.658 where: short stacking energy: -214.662 Base-Backbone interact. energy: -0.002 local terms energy: -200.210846 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -677.430089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.430089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.977198 (E_RNA) where: Base-Base interactions energy: -479.251 where: short stacking energy: -188.235 Base-Backbone interact. energy: -0.129 local terms energy: -198.597234 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -660.772682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.772682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.299986 (E_RNA) where: Base-Base interactions energy: -480.279 where: short stacking energy: -189.995 Base-Backbone interact. energy: 0.622 local terms energy: -181.643188 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -60.488 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -655.289402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.289402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.488846 (E_RNA) where: Base-Base interactions energy: -464.011 where: short stacking energy: -184.397 Base-Backbone interact. energy: -0.276 local terms energy: -191.201935 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -648.113195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.113195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.565850 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -175.170 Base-Backbone interact. energy: -1.102 local terms energy: -209.000044 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -618.629078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.629078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.950019 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -172.545 Base-Backbone interact. energy: -0.059 local terms energy: -182.791571 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -563.830248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.830248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.626545 (E_RNA) where: Base-Base interactions energy: -418.902 where: short stacking energy: -166.475 Base-Backbone interact. energy: -0.894 local terms energy: -144.830093 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -607.771741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.855175 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -167.837 Base-Backbone interact. energy: 1.039 local terms energy: -191.994771 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -552.699493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.699493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395348 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.196 local terms energy: -162.840507 where: bonds (distance) C4'-P energy: -32.190 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -701.024095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.024095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.966241 (E_RNA) where: Base-Base interactions energy: -484.014 where: short stacking energy: -202.311 Base-Backbone interact. energy: -2.975 local terms energy: -214.977171 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -35.073 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -688.705886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.705886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.891588 (E_RNA) where: Base-Base interactions energy: -475.691 where: short stacking energy: -200.965 Base-Backbone interact. energy: -0.423 local terms energy: -212.777529 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -63.213 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -678.312724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.312724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.459197 (E_RNA) where: Base-Base interactions energy: -479.345 where: short stacking energy: -206.267 Base-Backbone interact. energy: -0.084 local terms energy: -199.030118 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -61.656 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -660.683111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.683111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.240524 (E_RNA) where: Base-Base interactions energy: -478.188 where: short stacking energy: -188.735 Base-Backbone interact. energy: 0.646 local terms energy: -183.699008 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -57.860 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -665.944096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.944096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.441967 (E_RNA) where: Base-Base interactions energy: -457.636 where: short stacking energy: -181.541 Base-Backbone interact. energy: -0.017 local terms energy: -208.789221 where: bonds (distance) C4'-P energy: -36.658 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -61.792 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -634.355971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.355971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.489936 (E_RNA) where: Base-Base interactions energy: -451.366 where: short stacking energy: -174.040 Base-Backbone interact. energy: -0.142 local terms energy: -182.981373 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -33.628 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -56.808 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -627.253101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.253101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.712130 (E_RNA) where: Base-Base interactions energy: -453.117 where: short stacking energy: -178.128 Base-Backbone interact. energy: -0.770 local terms energy: -173.824718 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -57.762 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -571.493434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.493434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.795377 (E_RNA) where: Base-Base interactions energy: -405.273 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.555 local terms energy: -165.966891 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -538.980833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.980833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.565430 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -145.025 Base-Backbone interact. energy: 1.938 local terms energy: -154.859834 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -570.307435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.307435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963166 (E_RNA) where: Base-Base interactions energy: -407.613 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.187 local terms energy: -163.163883 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -707.324917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.324917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.639896 (E_RNA) where: Base-Base interactions energy: -490.044 where: short stacking energy: -199.914 Base-Backbone interact. energy: -0.006 local terms energy: -217.589347 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -64.464 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -684.786684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.786684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.175728 (E_RNA) where: Base-Base interactions energy: -480.594 where: short stacking energy: -209.216 Base-Backbone interact. energy: 0.105 local terms energy: -204.687216 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -664.104486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.104486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.529627 (E_RNA) where: Base-Base interactions energy: -461.107 where: short stacking energy: -188.280 Base-Backbone interact. energy: -0.158 local terms energy: -203.264051 where: bonds (distance) C4'-P energy: -39.437 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -61.149 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -658.281062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.281062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.500837 (E_RNA) where: Base-Base interactions energy: -461.778 where: short stacking energy: -189.745 Base-Backbone interact. energy: -1.379 local terms energy: -195.344039 where: bonds (distance) C4'-P energy: -40.874 bonds (distance) P-C4' energy: -34.269 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -55.512 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -666.481257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.481257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.078948 (E_RNA) where: Base-Base interactions energy: -467.789 where: short stacking energy: -193.898 Base-Backbone interact. energy: 0.592 local terms energy: -199.881924 where: bonds (distance) C4'-P energy: -34.423 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -634.752542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.752542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.082387 (E_RNA) where: Base-Base interactions energy: -444.761 where: short stacking energy: -184.169 Base-Backbone interact. energy: -0.185 local terms energy: -190.136797 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -38.140 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -623.532812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.532812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.619750 (E_RNA) where: Base-Base interactions energy: -448.726 where: short stacking energy: -180.885 Base-Backbone interact. energy: -0.016 local terms energy: -174.878398 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -580.371607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828749 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.738 local terms energy: -171.932111 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -36.655 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -540.113956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.113956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516928 (E_RNA) where: Base-Base interactions energy: -381.011 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.743 local terms energy: -158.762437 where: bonds (distance) C4'-P energy: -33.177 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -571.964822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.964822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.943556 (E_RNA) where: Base-Base interactions energy: -417.737 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.254 local terms energy: -154.952651 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -710.459521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.459521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.745076 (E_RNA) where: Base-Base interactions energy: -492.677 where: short stacking energy: -198.957 Base-Backbone interact. energy: -0.011 local terms energy: -218.056744 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -63.487 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -702.415060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.415060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.656934 (E_RNA) where: Base-Base interactions energy: -484.998 where: short stacking energy: -208.380 Base-Backbone interact. energy: -0.093 local terms energy: -217.565525 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -670.089425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.089425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.383340 (E_RNA) where: Base-Base interactions energy: -474.253 where: short stacking energy: -195.037 Base-Backbone interact. energy: -0.148 local terms energy: -195.982688 where: bonds (distance) C4'-P energy: -35.245 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -59.799 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -659.654622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.654622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.675329 (E_RNA) where: Base-Base interactions energy: -465.903 where: short stacking energy: -190.890 Base-Backbone interact. energy: -0.043 local terms energy: -194.729000 where: bonds (distance) C4'-P energy: -34.095 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -55.865 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -666.295579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.295579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.027238 (E_RNA) where: Base-Base interactions energy: -465.714 where: short stacking energy: -196.283 Base-Backbone interact. energy: -0.013 local terms energy: -201.300179 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -35.149 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -64.745 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -648.934067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.934067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.357450 (E_RNA) where: Base-Base interactions energy: -450.248 where: short stacking energy: -187.950 Base-Backbone interact. energy: -0.384 local terms energy: -198.725727 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -629.707433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.707433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.400151 (E_RNA) where: Base-Base interactions energy: -449.948 where: short stacking energy: -183.942 Base-Backbone interact. energy: -0.264 local terms energy: -180.187957 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -585.324290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.549538 (E_RNA) where: Base-Base interactions energy: -413.616 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.393 local terms energy: -172.540439 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -36.677 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -578.005231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.005231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.321841 (E_RNA) where: Base-Base interactions energy: -411.186 where: short stacking energy: -161.958 Base-Backbone interact. energy: -1.395 local terms energy: -165.741336 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -569.799964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203809 (E_RNA) where: Base-Base interactions energy: -405.043 where: short stacking energy: -162.692 Base-Backbone interact. energy: 0.816 local terms energy: -165.976975 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -701.269076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.269076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.676347 (E_RNA) where: Base-Base interactions energy: -493.682 where: short stacking energy: -206.369 Base-Backbone interact. energy: -0.742 local terms energy: -207.252136 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -64.055 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -706.042215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.042215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.116358 (E_RNA) where: Base-Base interactions energy: -485.840 where: short stacking energy: -212.308 Base-Backbone interact. energy: -0.021 local terms energy: -220.255658 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -65.922 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -678.382290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.382290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.427174 (E_RNA) where: Base-Base interactions energy: -467.164 where: short stacking energy: -178.032 Base-Backbone interact. energy: -0.208 local terms energy: -211.054818 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -58.005 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -670.978483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.978483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.544078 (E_RNA) where: Base-Base interactions energy: -474.187 where: short stacking energy: -186.017 Base-Backbone interact. energy: -0.899 local terms energy: -196.457758 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -40.791 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -59.722 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -655.152622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.152622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.745024 (E_RNA) where: Base-Base interactions energy: -465.434 where: short stacking energy: -194.681 Base-Backbone interact. energy: -0.297 local terms energy: -190.014348 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -58.444 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -650.790080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.790080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.436847 (E_RNA) where: Base-Base interactions energy: -458.849 where: short stacking energy: -181.045 Base-Backbone interact. energy: -0.018 local terms energy: -192.570162 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -643.207915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.207915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.757505 (E_RNA) where: Base-Base interactions energy: -461.471 where: short stacking energy: -183.811 Base-Backbone interact. energy: -0.665 local terms energy: -181.621827 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -31.101 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -605.394208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.394208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.869000 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -177.733 Base-Backbone interact. energy: 2.394 local terms energy: -184.686783 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -590.056036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.056036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.511523 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.310 local terms energy: -170.332529 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -574.219665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.219665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747075 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.313 local terms energy: -149.998433 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -713.264305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.264305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.401977 (E_RNA) where: Base-Base interactions energy: -496.558 where: short stacking energy: -198.481 Base-Backbone interact. energy: -0.092 local terms energy: -216.751587 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -696.095375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.095375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.448240 (E_RNA) where: Base-Base interactions energy: -493.837 where: short stacking energy: -198.090 Base-Backbone interact. energy: -0.243 local terms energy: -202.368401 where: bonds (distance) C4'-P energy: -30.042 bonds (distance) P-C4' energy: -38.042 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -63.689 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -686.152075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.152075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.613103 (E_RNA) where: Base-Base interactions energy: -482.022 where: short stacking energy: -206.604 Base-Backbone interact. energy: -0.137 local terms energy: -204.454536 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -59.597 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -692.519811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.519811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.672173 (E_RNA) where: Base-Base interactions energy: -484.187 where: short stacking energy: -202.211 Base-Backbone interact. energy: -0.102 local terms energy: -208.383671 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -67.195 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -665.007189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.007189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.703700 (E_RNA) where: Base-Base interactions energy: -467.624 where: short stacking energy: -201.007 Base-Backbone interact. energy: -0.219 local terms energy: -197.860589 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -65.101 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -646.863166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.863166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.947444 (E_RNA) where: Base-Base interactions energy: -464.297 where: short stacking energy: -187.646 Base-Backbone interact. energy: -1.347 local terms energy: -182.303412 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -57.598 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -615.923951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.923951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.418999 (E_RNA) where: Base-Base interactions energy: -440.243 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.125 local terms energy: -176.051842 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -39.259 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -624.261202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.261202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.686657 (E_RNA) where: Base-Base interactions energy: -448.301 where: short stacking energy: -191.851 Base-Backbone interact. energy: -0.040 local terms energy: -176.345444 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -58.166 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -591.901331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.901331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.250452 (E_RNA) where: Base-Base interactions energy: -416.902 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.154 local terms energy: -175.194295 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -572.460915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.054542 (E_RNA) where: Base-Base interactions energy: -431.901 where: short stacking energy: -184.399 Base-Backbone interact. energy: -0.055 local terms energy: -141.098348 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -711.530543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.530543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.900576 (E_RNA) where: Base-Base interactions energy: -488.179 where: short stacking energy: -198.088 Base-Backbone interact. energy: -1.560 local terms energy: -222.161471 where: bonds (distance) C4'-P energy: -44.539 bonds (distance) P-C4' energy: -37.716 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -697.561954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.561954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.938959 (E_RNA) where: Base-Base interactions energy: -496.397 where: short stacking energy: -195.168 Base-Backbone interact. energy: -0.408 local terms energy: -201.133267 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -688.175977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.175977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.465384 (E_RNA) where: Base-Base interactions energy: -485.702 where: short stacking energy: -208.809 Base-Backbone interact. energy: -0.203 local terms energy: -202.560161 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -671.846608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.846608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.175680 (E_RNA) where: Base-Base interactions energy: -468.063 where: short stacking energy: -191.696 Base-Backbone interact. energy: -0.242 local terms energy: -203.870766 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -36.049 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -63.240 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -648.671084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.671084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.784782 (E_RNA) where: Base-Base interactions energy: -464.877 where: short stacking energy: -198.275 Base-Backbone interact. energy: -0.112 local terms energy: -185.795535 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -58.599 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -642.862466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.862466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.450362 (E_RNA) where: Base-Base interactions energy: -450.486 where: short stacking energy: -199.967 Base-Backbone interact. energy: -0.133 local terms energy: -192.832142 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -637.205610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.205610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.084528 (E_RNA) where: Base-Base interactions energy: -445.498 where: short stacking energy: -178.285 Base-Backbone interact. energy: -0.403 local terms energy: -192.183721 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -613.215178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.215178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.770991 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -175.821 Base-Backbone interact. energy: -1.767 local terms energy: -174.847752 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -38.232 flat angles C4'-P-C4' energy: -39.690 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -602.046058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.974459 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -184.845 Base-Backbone interact. energy: -0.142 local terms energy: -174.608354 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -56.364 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -560.707053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.803699 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.023 local terms energy: -155.143503 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -52.309 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -710.244577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.244577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.335700 (E_RNA) where: Base-Base interactions energy: -501.381 where: short stacking energy: -208.616 Base-Backbone interact. energy: -0.042 local terms energy: -208.912188 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -60.598 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -686.456088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.456088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.748467 (E_RNA) where: Base-Base interactions energy: -496.215 where: short stacking energy: -191.837 Base-Backbone interact. energy: 0.718 local terms energy: -191.251916 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -682.577298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.577298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.715710 (E_RNA) where: Base-Base interactions energy: -483.056 where: short stacking energy: -213.885 Base-Backbone interact. energy: -0.074 local terms energy: -199.585673 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -62.146 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -680.982431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.982431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.352005 (E_RNA) where: Base-Base interactions energy: -472.597 where: short stacking energy: -206.384 Base-Backbone interact. energy: -0.046 local terms energy: -208.709844 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -65.646 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -648.938968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.938968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.254354 (E_RNA) where: Base-Base interactions energy: -465.415 where: short stacking energy: -195.047 Base-Backbone interact. energy: -0.128 local terms energy: -183.710697 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -59.633 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -641.208192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.208192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.534403 (E_RNA) where: Base-Base interactions energy: -452.230 where: short stacking energy: -191.506 Base-Backbone interact. energy: 0.282 local terms energy: -189.586449 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -56.028 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -602.665944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030426 (E_RNA) where: Base-Base interactions energy: -428.028 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.346 local terms energy: -174.656105 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -613.269341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.269341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.655808 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.161 local terms energy: -180.935735 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -53.471 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -591.142019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.142019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.298076 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -177.596 Base-Backbone interact. energy: 1.936 local terms energy: -168.478233 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -55.160 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -548.465314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.465314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.092308 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -158.619 Base-Backbone interact. energy: 0.254 local terms energy: -146.512015 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -701.326526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.326526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.525590 (E_RNA) where: Base-Base interactions energy: -496.619 where: short stacking energy: -205.351 Base-Backbone interact. energy: 0.035 local terms energy: -204.942194 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -693.853763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.853763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.146689 (E_RNA) where: Base-Base interactions energy: -488.068 where: short stacking energy: -193.887 Base-Backbone interact. energy: -0.859 local terms energy: -205.220224 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -65.226 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -665.696134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.696134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.006982 (E_RNA) where: Base-Base interactions energy: -468.644 where: short stacking energy: -192.750 Base-Backbone interact. energy: -0.743 local terms energy: -196.619502 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -55.044 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -670.650416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.650416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.204991 (E_RNA) where: Base-Base interactions energy: -485.556 where: short stacking energy: -190.435 Base-Backbone interact. energy: -0.380 local terms energy: -185.269303 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -650.904349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.904349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.214580 (E_RNA) where: Base-Base interactions energy: -454.626 where: short stacking energy: -185.569 Base-Backbone interact. energy: -0.035 local terms energy: -196.553296 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -60.211 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -615.423804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.423804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.622265 (E_RNA) where: Base-Base interactions energy: -430.458 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.287 local terms energy: -184.877208 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -625.707018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.707018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.234578 (E_RNA) where: Base-Base interactions energy: -437.551 where: short stacking energy: -179.836 Base-Backbone interact. energy: -0.018 local terms energy: -188.665297 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -610.986698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.986698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.541937 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -176.402 Base-Backbone interact. energy: 0.910 local terms energy: -175.814491 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -55.092 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -596.841275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.841275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.981140 (E_RNA) where: Base-Base interactions energy: -434.745 where: short stacking energy: -156.540 Base-Backbone interact. energy: -0.090 local terms energy: -162.146474 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -534.680265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.680265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.254526 (E_RNA) where: Base-Base interactions energy: -381.495 where: short stacking energy: -139.387 Base-Backbone interact. energy: 1.947 local terms energy: -155.706348 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -707.702432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.702432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.922352 (E_RNA) where: Base-Base interactions energy: -506.882 where: short stacking energy: -217.966 Base-Backbone interact. energy: -0.017 local terms energy: -201.023725 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -62.785 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -699.916486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.916486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.057774 (E_RNA) where: Base-Base interactions energy: -473.238 where: short stacking energy: -198.046 Base-Backbone interact. energy: -0.006 local terms energy: -226.813533 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -67.743 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -673.506712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.506712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.069938 (E_RNA) where: Base-Base interactions energy: -475.487 where: short stacking energy: -201.817 Base-Backbone interact. energy: -1.255 local terms energy: -197.328126 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -659.247216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.247216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.995465 (E_RNA) where: Base-Base interactions energy: -457.202 where: short stacking energy: -197.449 Base-Backbone interact. energy: -0.316 local terms energy: -202.478133 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -608.227943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.227943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.713947 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.833 local terms energy: -171.235812 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -669.945290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.947443 (E_RNA) where: Base-Base interactions energy: -479.694 where: short stacking energy: -200.070 Base-Backbone interact. energy: -0.041 local terms energy: -191.212508 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -59.841 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -598.620615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.620615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491498 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -180.032 Base-Backbone interact. energy: -0.317 local terms energy: -179.245343 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -641.375677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.375677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.184592 (E_RNA) where: Base-Base interactions energy: -453.962 where: short stacking energy: -179.202 Base-Backbone interact. energy: -0.035 local terms energy: -188.188057 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -606.602341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.602341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.279323 (E_RNA) where: Base-Base interactions energy: -425.360 where: short stacking energy: -173.754 Base-Backbone interact. energy: -0.301 local terms energy: -181.618713 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -59.879 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -538.472166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.472166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.764548 (E_RNA) where: Base-Base interactions energy: -390.962 where: short stacking energy: -152.436 Base-Backbone interact. energy: -0.517 local terms energy: -147.285435 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -698.798112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.798112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.120737 (E_RNA) where: Base-Base interactions energy: -487.405 where: short stacking energy: -195.444 Base-Backbone interact. energy: -0.572 local terms energy: -211.143790 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -696.696384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.696384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.361744 (E_RNA) where: Base-Base interactions energy: -486.011 where: short stacking energy: -193.057 Base-Backbone interact. energy: -0.160 local terms energy: -211.191172 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -679.499678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.499678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.681576 (E_RNA) where: Base-Base interactions energy: -484.892 where: short stacking energy: -198.440 Base-Backbone interact. energy: -0.057 local terms energy: -194.732247 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -59.209 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -679.619907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.619907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.142470 (E_RNA) where: Base-Base interactions energy: -479.662 where: short stacking energy: -198.878 Base-Backbone interact. energy: 0.978 local terms energy: -201.458190 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -37.619 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -61.589 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -630.737254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.737254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.438040 (E_RNA) where: Base-Base interactions energy: -446.095 where: short stacking energy: -178.153 Base-Backbone interact. energy: -0.476 local terms energy: -184.866946 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -642.342598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.342598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.134700 (E_RNA) where: Base-Base interactions energy: -455.742 where: short stacking energy: -179.219 Base-Backbone interact. energy: -0.043 local terms energy: -187.349183 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -56.033 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -628.197852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.197852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.836889 (E_RNA) where: Base-Base interactions energy: -447.544 where: short stacking energy: -178.838 Base-Backbone interact. energy: -0.023 local terms energy: -181.270178 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -58.572 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -609.621071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.621071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.435066 (E_RNA) where: Base-Base interactions energy: -433.400 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.382 local terms energy: -176.653735 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -618.647177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.647177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.837642 (E_RNA) where: Base-Base interactions energy: -444.341 where: short stacking energy: -192.245 Base-Backbone interact. energy: -0.107 local terms energy: -174.389918 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -54.714 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -546.133520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.133520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.538952 (E_RNA) where: Base-Base interactions energy: -381.013 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.155 local terms energy: -165.371008 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -708.091831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.091831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.371248 (E_RNA) where: Base-Base interactions energy: -502.021 where: short stacking energy: -210.392 Base-Backbone interact. energy: -0.499 local terms energy: -205.851695 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -65.716 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -700.475961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.475961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.004293 (E_RNA) where: Base-Base interactions energy: -492.037 where: short stacking energy: -212.884 Base-Backbone interact. energy: -0.349 local terms energy: -208.618646 where: bonds (distance) C4'-P energy: -40.151 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -686.633722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.633722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.488522 (E_RNA) where: Base-Base interactions energy: -480.618 where: short stacking energy: -203.485 Base-Backbone interact. energy: -0.180 local terms energy: -206.690543 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -41.086 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -669.395812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.395812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.535910 (E_RNA) where: Base-Base interactions energy: -470.748 where: short stacking energy: -186.802 Base-Backbone interact. energy: 0.016 local terms energy: -198.804200 where: bonds (distance) C4'-P energy: -34.046 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -60.266 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -657.874780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.874780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.455814 (E_RNA) where: Base-Base interactions energy: -464.618 where: short stacking energy: -189.388 Base-Backbone interact. energy: -0.114 local terms energy: -193.723723 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -615.963413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.963413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.219375 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.622 local terms energy: -174.665593 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -608.899285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.899285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.761444 (E_RNA) where: Base-Base interactions energy: -433.623 where: short stacking energy: -181.418 Base-Backbone interact. energy: -0.349 local terms energy: -175.789738 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -617.416751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.416751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.003215 (E_RNA) where: Base-Base interactions energy: -433.638 where: short stacking energy: -186.651 Base-Backbone interact. energy: -0.054 local terms energy: -184.311960 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -55.308 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -583.667097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.667097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.943664 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -168.604 Base-Backbone interact. energy: 2.271 local terms energy: -161.441986 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -535.678525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.678525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.491684 (E_RNA) where: Base-Base interactions energy: -388.495 where: short stacking energy: -149.178 Base-Backbone interact. energy: 0.399 local terms energy: -148.395691 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -713.213425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.213425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.611255 (E_RNA) where: Base-Base interactions energy: -502.243 where: short stacking energy: -201.897 Base-Backbone interact. energy: 0.243 local terms energy: -211.611246 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -682.367294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.367294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.981161 (E_RNA) where: Base-Base interactions energy: -485.987 where: short stacking energy: -198.091 Base-Backbone interact. energy: -0.389 local terms energy: -196.605243 where: bonds (distance) C4'-P energy: -37.249 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -29.531 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -702.377865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.377865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.490475 (E_RNA) where: Base-Base interactions energy: -485.992 where: short stacking energy: -208.074 Base-Backbone interact. energy: -0.209 local terms energy: -216.288687 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -665.688199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.688199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.160300 (E_RNA) where: Base-Base interactions energy: -458.380 where: short stacking energy: -195.576 Base-Backbone interact. energy: -0.394 local terms energy: -207.385827 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -61.442 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -645.793821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.793821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.311952 (E_RNA) where: Base-Base interactions energy: -453.668 where: short stacking energy: -189.246 Base-Backbone interact. energy: 1.413 local terms energy: -194.057593 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -53.063 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -645.642982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.642982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.397478 (E_RNA) where: Base-Base interactions energy: -474.217 where: short stacking energy: -194.353 Base-Backbone interact. energy: -0.122 local terms energy: -172.058579 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -589.798101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705927 (E_RNA) where: Base-Base interactions energy: -424.762 where: short stacking energy: -179.290 Base-Backbone interact. energy: -0.926 local terms energy: -165.017499 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -619.574408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.574408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.841983 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -183.230 Base-Backbone interact. energy: -0.089 local terms energy: -180.255998 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -581.299789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516167 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -151.442 Base-Backbone interact. energy: -0.959 local terms energy: -173.754509 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -576.506300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.506300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.880325 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -158.298 Base-Backbone interact. energy: -1.910 local terms energy: -174.024706 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -708.751101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.751101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.953586 (E_RNA) where: Base-Base interactions energy: -492.766 where: short stacking energy: -203.855 Base-Backbone interact. energy: 0.152 local terms energy: -216.339408 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -61.811 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -700.722391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.722391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.067191 (E_RNA) where: Base-Base interactions energy: -496.818 where: short stacking energy: -202.821 Base-Backbone interact. energy: -0.159 local terms energy: -204.090068 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -685.252866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.252866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.425386 (E_RNA) where: Base-Base interactions energy: -484.766 where: short stacking energy: -203.124 Base-Backbone interact. energy: -0.510 local terms energy: -200.148855 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -669.730071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.730071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.829405 (E_RNA) where: Base-Base interactions energy: -473.749 where: short stacking energy: -193.526 Base-Backbone interact. energy: -0.446 local terms energy: -195.633900 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -38.600 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -59.616 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -673.023655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.023655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.848914 (E_RNA) where: Base-Base interactions energy: -470.110 where: short stacking energy: -193.736 Base-Backbone interact. energy: -0.124 local terms energy: -203.614414 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -657.880417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.880417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.129542 (E_RNA) where: Base-Base interactions energy: -459.292 where: short stacking energy: -189.221 Base-Backbone interact. energy: 0.092 local terms energy: -198.929412 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -58.656 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -595.834628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.834628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374021 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -158.479 Base-Backbone interact. energy: -1.471 local terms energy: -184.030375 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -593.192305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.192305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010660 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -155.413 Base-Backbone interact. energy: -0.037 local terms energy: -186.117090 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -37.685 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -52.165 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -567.241401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.241401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709591 (E_RNA) where: Base-Base interactions energy: -396.978 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.579 local terms energy: -170.153306 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -532.613726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.613726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.079892 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.169 local terms energy: -156.045504 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -703.271913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.271913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.454359 (E_RNA) where: Base-Base interactions energy: -489.377 where: short stacking energy: -198.535 Base-Backbone interact. energy: -0.229 local terms energy: -213.848512 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -62.082 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -704.899849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.899849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.176178 (E_RNA) where: Base-Base interactions energy: -483.677 where: short stacking energy: -209.581 Base-Backbone interact. energy: -1.456 local terms energy: -220.042975 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -70.278 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -675.981552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.981552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.684779 (E_RNA) where: Base-Base interactions energy: -466.254 where: short stacking energy: -197.202 Base-Backbone interact. energy: 0.360 local terms energy: -210.791578 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -665.496362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.496362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.012907 (E_RNA) where: Base-Base interactions energy: -476.340 where: short stacking energy: -200.118 Base-Backbone interact. energy: -0.240 local terms energy: -189.432600 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -53.857 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -663.617579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.617579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.550614 (E_RNA) where: Base-Base interactions energy: -466.371 where: short stacking energy: -175.560 Base-Backbone interact. energy: -0.427 local terms energy: -197.752609 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -617.497015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.497015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.997257 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.837 local terms energy: -186.148254 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -653.219537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.219537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.446238 (E_RNA) where: Base-Base interactions energy: -457.299 where: short stacking energy: -203.132 Base-Backbone interact. energy: -0.012 local terms energy: -196.135325 where: bonds (distance) C4'-P energy: -34.326 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -62.921 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -582.140436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.140436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.777078 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.711 local terms energy: -163.509280 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -568.778608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322466 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.158 local terms energy: -162.293988 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -536.624199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.624199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.192072 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -137.189 Base-Backbone interact. energy: -0.077 local terms energy: -158.716676 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -712.166013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.166013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.241247 (E_RNA) where: Base-Base interactions energy: -501.441 where: short stacking energy: -208.913 Base-Backbone interact. energy: -0.553 local terms energy: -210.247117 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -696.432451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.432451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.753153 (E_RNA) where: Base-Base interactions energy: -497.228 where: short stacking energy: -199.390 Base-Backbone interact. energy: -0.315 local terms energy: -199.210779 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -59.475 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -694.493010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.493010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.079238 (E_RNA) where: Base-Base interactions energy: -483.874 where: short stacking energy: -204.438 Base-Backbone interact. energy: -0.004 local terms energy: -211.200376 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -38.754 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -65.082 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -686.646171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.646171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.857735 (E_RNA) where: Base-Base interactions energy: -482.667 where: short stacking energy: -203.341 Base-Backbone interact. energy: -0.046 local terms energy: -204.145002 where: bonds (distance) C4'-P energy: -34.350 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -62.032 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -664.521243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.521243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.994283 (E_RNA) where: Base-Base interactions energy: -465.461 where: short stacking energy: -191.056 Base-Backbone interact. energy: -0.003 local terms energy: -199.530468 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -62.656 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -621.452689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.452689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134180 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -178.867 Base-Backbone interact. energy: -0.037 local terms energy: -185.518517 where: bonds (distance) C4'-P energy: -32.804 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -36.103 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -595.288206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.288206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.153407 (E_RNA) where: Base-Base interactions energy: -438.797 where: short stacking energy: -170.867 Base-Backbone interact. energy: -0.427 local terms energy: -156.929893 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -610.438161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.438161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.362175 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.369 local terms energy: -170.459374 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -53.664 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -570.922050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.922050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825267 (E_RNA) where: Base-Base interactions energy: -391.080 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.158 local terms energy: -181.586555 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -40.053 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -544.144858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.276784 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.578 local terms energy: -140.827880 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -729.507902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.507902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.956206 (E_RNA) where: Base-Base interactions energy: -512.420 where: short stacking energy: -225.202 Base-Backbone interact. energy: -0.148 local terms energy: -217.388480 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -70.104 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -695.934861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.934861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.101254 (E_RNA) where: Base-Base interactions energy: -489.703 where: short stacking energy: -204.304 Base-Backbone interact. energy: -0.603 local terms energy: -205.795807 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -61.779 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -686.502202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.502202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.868071 (E_RNA) where: Base-Base interactions energy: -480.390 where: short stacking energy: -195.280 Base-Backbone interact. energy: -0.009 local terms energy: -206.469499 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -64.847 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -677.185282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.185282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.609072 (E_RNA) where: Base-Base interactions energy: -480.579 where: short stacking energy: -194.006 Base-Backbone interact. energy: -0.090 local terms energy: -196.940923 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -58.498 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -660.570594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.570594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.715192 (E_RNA) where: Base-Base interactions energy: -468.630 where: short stacking energy: -186.492 Base-Backbone interact. energy: -0.003 local terms energy: -192.082472 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -604.681812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.681812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.213249 (E_RNA) where: Base-Base interactions energy: -437.128 where: short stacking energy: -172.054 Base-Backbone interact. energy: -0.269 local terms energy: -167.816985 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -37.572 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -594.917715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.917715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352882 (E_RNA) where: Base-Base interactions energy: -427.433 where: short stacking energy: -177.668 Base-Backbone interact. energy: -0.226 local terms energy: -167.693647 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -608.336642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.336642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614553 (E_RNA) where: Base-Base interactions energy: -444.147 where: short stacking energy: -177.871 Base-Backbone interact. energy: -0.061 local terms energy: -164.407342 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -584.126345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.126345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115469 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.150 local terms energy: -166.827985 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -542.486073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.486073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.003697 (E_RNA) where: Base-Base interactions energy: -385.586 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.373 local terms energy: -157.044620 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -703.700764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.700764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.002668 (E_RNA) where: Base-Base interactions energy: -496.872 where: short stacking energy: -199.765 Base-Backbone interact. energy: -0.053 local terms energy: -207.077316 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -60.130 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -714.389811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.389811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.596286 (E_RNA) where: Base-Base interactions energy: -498.879 where: short stacking energy: -209.176 Base-Backbone interact. energy: 2.716 local terms energy: -218.433547 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -61.161 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -689.767028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.767028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.956004 (E_RNA) where: Base-Base interactions energy: -488.530 where: short stacking energy: -201.808 Base-Backbone interact. energy: -0.003 local terms energy: -201.422788 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -681.691775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.691775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.508145 (E_RNA) where: Base-Base interactions energy: -481.223 where: short stacking energy: -195.441 Base-Backbone interact. energy: 0.063 local terms energy: -201.348804 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -67.301 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -656.205578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.205578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.781614 (E_RNA) where: Base-Base interactions energy: -466.086 where: short stacking energy: -196.046 Base-Backbone interact. energy: -0.073 local terms energy: -190.622825 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -60.500 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -598.965489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.163939 (E_RNA) where: Base-Base interactions energy: -432.487 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.368 local terms energy: -166.308965 where: bonds (distance) C4'-P energy: -35.774 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -616.144267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.144267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.979423 (E_RNA) where: Base-Base interactions energy: -446.735 where: short stacking energy: -170.112 Base-Backbone interact. energy: -1.456 local terms energy: -168.788096 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -54.757 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -581.849750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.849750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.722558 (E_RNA) where: Base-Base interactions energy: -430.944 where: short stacking energy: -171.511 Base-Backbone interact. energy: 1.399 local terms energy: -154.177689 where: bonds (distance) C4'-P energy: -30.927 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -550.190009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.190009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.155892 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -153.279 Base-Backbone interact. energy: -0.864 local terms energy: -161.148129 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -562.291650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.291650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133049 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -149.979 Base-Backbone interact. energy: -0.764 local terms energy: -160.103680 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -712.416208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.416208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.069707 (E_RNA) where: Base-Base interactions energy: -502.200 where: short stacking energy: -209.485 Base-Backbone interact. energy: -0.061 local terms energy: -210.807900 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -65.777 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -703.094021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.094021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.525412 (E_RNA) where: Base-Base interactions energy: -483.911 where: short stacking energy: -200.892 Base-Backbone interact. energy: -2.409 local terms energy: -217.205467 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -65.063 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -681.967791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.967791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.413252 (E_RNA) where: Base-Base interactions energy: -482.536 where: short stacking energy: -191.822 Base-Backbone interact. energy: -0.064 local terms energy: -199.813270 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -61.539 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -669.718017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.718017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.842433 (E_RNA) where: Base-Base interactions energy: -475.314 where: short stacking energy: -197.720 Base-Backbone interact. energy: -0.072 local terms energy: -194.456118 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -58.786 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -666.448772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.448772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.412109 (E_RNA) where: Base-Base interactions energy: -480.005 where: short stacking energy: -195.998 Base-Backbone interact. energy: -0.077 local terms energy: -187.329243 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -41.012 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -647.269009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.269009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.306775 (E_RNA) where: Base-Base interactions energy: -452.569 where: short stacking energy: -180.002 Base-Backbone interact. energy: 0.141 local terms energy: -195.878839 where: bonds (distance) C4'-P energy: -33.132 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -588.616866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.143600 (E_RNA) where: Base-Base interactions energy: -420.876 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.249 local terms energy: -168.018921 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -602.967188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.967188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.798786 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -164.414 Base-Backbone interact. energy: 0.930 local terms energy: -169.468171 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -574.862412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.862412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.588094 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.942 local terms energy: -154.202319 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -575.244618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.244618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135725 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -159.831 Base-Backbone interact. energy: -1.305 local terms energy: -165.151320 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -705.275932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.275932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.063129 (E_RNA) where: Base-Base interactions energy: -482.268 where: short stacking energy: -206.646 Base-Backbone interact. energy: -0.010 local terms energy: -224.784552 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -63.687 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -693.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.096557 (E_RNA) where: Base-Base interactions energy: -479.893 where: short stacking energy: -202.600 Base-Backbone interact. energy: -0.115 local terms energy: -214.088707 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -44.709 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -65.876 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -684.860960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.860960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.891503 (E_RNA) where: Base-Base interactions energy: -471.745 where: short stacking energy: -210.064 Base-Backbone interact. energy: -0.047 local terms energy: -213.099462 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -65.376 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -674.636475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.636475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.416518 (E_RNA) where: Base-Base interactions energy: -478.864 where: short stacking energy: -195.875 Base-Backbone interact. energy: -0.012 local terms energy: -196.541434 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -61.786 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -674.076959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.076959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.457818 (E_RNA) where: Base-Base interactions energy: -468.343 where: short stacking energy: -185.587 Base-Backbone interact. energy: 0.442 local terms energy: -206.556342 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -653.340055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.340055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.796840 (E_RNA) where: Base-Base interactions energy: -459.307 where: short stacking energy: -178.754 Base-Backbone interact. energy: -0.321 local terms energy: -194.169405 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -34.930 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -58.079 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -592.167120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.167120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428045 (E_RNA) where: Base-Base interactions energy: -421.958 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.115 local terms energy: -170.355198 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -53.286 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -615.842880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.842880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.268135 (E_RNA) where: Base-Base interactions energy: -427.010 where: short stacking energy: -177.231 Base-Backbone interact. energy: -0.163 local terms energy: -189.095561 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -579.863149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.863149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.253032 (E_RNA) where: Base-Base interactions energy: -422.585 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.301 local terms energy: -157.366694 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -550.371312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.371312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.879869 (E_RNA) where: Base-Base interactions energy: -387.783 where: short stacking energy: -148.759 Base-Backbone interact. energy: -1.227 local terms energy: -162.869227 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -702.143714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.143714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.984316 (E_RNA) where: Base-Base interactions energy: -486.184 where: short stacking energy: -194.856 Base-Backbone interact. energy: -1.506 local terms energy: -215.294384 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -699.897389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.897389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.281778 (E_RNA) where: Base-Base interactions energy: -495.500 where: short stacking energy: -208.035 Base-Backbone interact. energy: -0.037 local terms energy: -204.745206 where: bonds (distance) C4'-P energy: -36.530 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -41.069 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -693.638957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.638957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.995549 (E_RNA) where: Base-Base interactions energy: -483.711 where: short stacking energy: -199.443 Base-Backbone interact. energy: -2.294 local terms energy: -207.989932 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -67.724 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -672.815661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.815661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.113917 (E_RNA) where: Base-Base interactions energy: -469.576 where: short stacking energy: -186.241 Base-Backbone interact. energy: -0.046 local terms energy: -203.492218 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -59.020 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -664.501679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.501679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.801369 (E_RNA) where: Base-Base interactions energy: -471.842 where: short stacking energy: -198.378 Base-Backbone interact. energy: -0.079 local terms energy: -192.880064 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -60.403 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -649.661800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.661800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.035889 (E_RNA) where: Base-Base interactions energy: -453.671 where: short stacking energy: -191.323 Base-Backbone interact. energy: -0.249 local terms energy: -196.116336 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -580.892922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524330 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.109 local terms energy: -169.800231 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -625.427817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.427817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.848136 (E_RNA) where: Base-Base interactions energy: -438.899 where: short stacking energy: -200.417 Base-Backbone interact. energy: -0.348 local terms energy: -186.601045 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -576.814868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.814868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.526452 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -160.013 Base-Backbone interact. energy: 0.357 local terms energy: -158.653940 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -578.027175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.027175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.692458 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.506 local terms energy: -167.762796 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -690.540002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.540002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.652736 (E_RNA) where: Base-Base interactions energy: -483.498 where: short stacking energy: -200.962 Base-Backbone interact. energy: -0.723 local terms energy: -206.432120 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -698.334000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.334000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.563812 (E_RNA) where: Base-Base interactions energy: -486.115 where: short stacking energy: -204.169 Base-Backbone interact. energy: -0.044 local terms energy: -212.404954 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -66.382 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -684.347774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.347774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.802454 (E_RNA) where: Base-Base interactions energy: -478.901 where: short stacking energy: -198.417 Base-Backbone interact. energy: -0.212 local terms energy: -205.688942 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -62.853 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -665.506420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.506420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.604511 (E_RNA) where: Base-Base interactions energy: -458.589 where: short stacking energy: -185.524 Base-Backbone interact. energy: -0.108 local terms energy: -207.907267 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -666.846066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.846066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.287021 (E_RNA) where: Base-Base interactions energy: -465.600 where: short stacking energy: -197.218 Base-Backbone interact. energy: -0.007 local terms energy: -202.679971 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -59.865 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -642.264802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.264802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.738643 (E_RNA) where: Base-Base interactions energy: -451.787 where: short stacking energy: -183.472 Base-Backbone interact. energy: -0.859 local terms energy: -190.092485 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -63.961 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -613.602646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.602646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.848968 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -173.077 Base-Backbone interact. energy: -0.009 local terms energy: -189.744631 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -564.423127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.423127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.851984 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -152.641 Base-Backbone interact. energy: -0.200 local terms energy: -162.428973 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -580.338710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.338710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.651450 (E_RNA) where: Base-Base interactions energy: -417.053 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.589 local terms energy: -163.010016 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -44.412 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -548.657347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.657347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.195874 (E_RNA) where: Base-Base interactions energy: -385.328 where: short stacking energy: -134.385 Base-Backbone interact. energy: -0.136 local terms energy: -163.731956 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -705.920426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.920426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.362168 (E_RNA) where: Base-Base interactions energy: -494.688 where: short stacking energy: -213.526 Base-Backbone interact. energy: -0.058 local terms energy: -211.617072 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -35.790 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -694.217746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.217746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.826305 (E_RNA) where: Base-Base interactions energy: -495.185 where: short stacking energy: -192.396 Base-Backbone interact. energy: -0.405 local terms energy: -199.236194 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -38.827 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -688.716529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.716529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.017664 (E_RNA) where: Base-Base interactions energy: -482.720 where: short stacking energy: -196.837 Base-Backbone interact. energy: -0.072 local terms energy: -206.226234 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -58.707 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -666.090170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.090170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.415049 (E_RNA) where: Base-Base interactions energy: -469.366 where: short stacking energy: -197.890 Base-Backbone interact. energy: -0.300 local terms energy: -196.749672 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -34.717 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -652.352448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.352448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.740192 (E_RNA) where: Base-Base interactions energy: -458.606 where: short stacking energy: -186.540 Base-Backbone interact. energy: 5.051 local terms energy: -199.185791 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -59.385 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -652.317874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.317874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.898169 (E_RNA) where: Base-Base interactions energy: -455.376 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.067 local terms energy: -197.455921 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -614.929067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.929067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.431200 (E_RNA) where: Base-Base interactions energy: -445.741 where: short stacking energy: -182.852 Base-Backbone interact. energy: -0.082 local terms energy: -169.608762 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -606.036022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.036022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.359234 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -181.683 Base-Backbone interact. energy: 0.468 local terms energy: -173.670286 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -54.319 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -539.924455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.924455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.411819 (E_RNA) where: Base-Base interactions energy: -369.681 where: short stacking energy: -146.842 Base-Backbone interact. energy: -0.081 local terms energy: -170.650150 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -540.686936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.686936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.761274 (E_RNA) where: Base-Base interactions energy: -382.346 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.186 local terms energy: -159.228786 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -708.616997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.616997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.729413 (E_RNA) where: Base-Base interactions energy: -486.160 where: short stacking energy: -212.940 Base-Backbone interact. energy: -0.113 local terms energy: -222.456594 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -62.470 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -683.371338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.371338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.882615 (E_RNA) where: Base-Base interactions energy: -480.251 where: short stacking energy: -201.405 Base-Backbone interact. energy: -0.934 local terms energy: -202.697329 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -683.898480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.898480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.571087 (E_RNA) where: Base-Base interactions energy: -466.896 where: short stacking energy: -198.643 Base-Backbone interact. energy: -0.663 local terms energy: -217.011604 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -64.527 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -688.572764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.572764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.237845 (E_RNA) where: Base-Base interactions energy: -490.476 where: short stacking energy: -202.536 Base-Backbone interact. energy: -0.007 local terms energy: -198.755300 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -639.098569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.098569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.433202 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.123 local terms energy: -197.446005 where: bonds (distance) C4'-P energy: -35.069 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -61.428 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -645.350210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.350210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.937280 (E_RNA) where: Base-Base interactions energy: -462.303 where: short stacking energy: -185.385 Base-Backbone interact. energy: -0.365 local terms energy: -183.268970 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -610.175443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.175443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.957873 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -172.893 Base-Backbone interact. energy: -1.542 local terms energy: -186.135676 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -579.686878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.686878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733147 (E_RNA) where: Base-Base interactions energy: -417.005 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.228 local terms energy: -163.500501 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -589.209225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040447 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.368 local terms energy: -168.929806 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -526.747657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.747657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.623162 (E_RNA) where: Base-Base interactions energy: -390.249 where: short stacking energy: -148.928 Base-Backbone interact. energy: -0.361 local terms energy: -137.013655 where: bonds (distance) C4'-P energy: -31.638 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -711.469299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.469299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.816270 (E_RNA) where: Base-Base interactions energy: -506.629 where: short stacking energy: -221.559 Base-Backbone interact. energy: -0.047 local terms energy: -205.139532 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -35.753 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -684.581302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.581302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.010261 (E_RNA) where: Base-Base interactions energy: -477.778 where: short stacking energy: -196.235 Base-Backbone interact. energy: -0.361 local terms energy: -206.871172 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -55.741 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -676.002303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.002303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.604276 (E_RNA) where: Base-Base interactions energy: -479.397 where: short stacking energy: -201.549 Base-Backbone interact. energy: -0.090 local terms energy: -197.117198 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -62.249 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -671.268389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.268389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.648192 (E_RNA) where: Base-Base interactions energy: -473.627 where: short stacking energy: -194.073 Base-Backbone interact. energy: -0.019 local terms energy: -198.002093 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -64.922 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -651.540785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.540785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.662258 (E_RNA) where: Base-Base interactions energy: -457.687 where: short stacking energy: -192.627 Base-Backbone interact. energy: -0.544 local terms energy: -193.430613 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -56.842 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -623.019537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.019537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.319024 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -191.555 Base-Backbone interact. energy: -0.189 local terms energy: -192.328114 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -30.532 tors. eta vs tors. theta energy: -55.060 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -620.068911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.068911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.435368 (E_RNA) where: Base-Base interactions energy: -437.542 where: short stacking energy: -186.258 Base-Backbone interact. energy: -1.147 local terms energy: -181.746339 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -602.438950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.438950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.598480 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.627 local terms energy: -178.782091 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -555.217514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.217514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.935695 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -161.059 Base-Backbone interact. energy: -0.129 local terms energy: -163.232591 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -561.077751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.077751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.794640 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.390 local terms energy: -156.338797 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -702.242618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.242618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.684893 (E_RNA) where: Base-Base interactions energy: -489.533 where: short stacking energy: -212.408 Base-Backbone interact. energy: -0.319 local terms energy: -212.832954 where: bonds (distance) C4'-P energy: -34.003 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -42.856 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -701.173687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.173687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.552798 (E_RNA) where: Base-Base interactions energy: -475.098 where: short stacking energy: -203.545 Base-Backbone interact. energy: 1.004 local terms energy: -227.458889 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -680.770785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.770785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.220915 (E_RNA) where: Base-Base interactions energy: -478.548 where: short stacking energy: -192.515 Base-Backbone interact. energy: -0.076 local terms energy: -202.597104 where: bonds (distance) C4'-P energy: -37.965 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -676.300049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.300049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.429605 (E_RNA) where: Base-Base interactions energy: -482.952 where: short stacking energy: -193.356 Base-Backbone interact. energy: -0.300 local terms energy: -193.178022 where: bonds (distance) C4'-P energy: -34.873 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -37.929 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -659.520562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.520562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.347956 (E_RNA) where: Base-Base interactions energy: -462.376 where: short stacking energy: -199.953 Base-Backbone interact. energy: -0.156 local terms energy: -197.815696 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -54.088 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -627.250366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.250366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.398356 (E_RNA) where: Base-Base interactions energy: -440.675 where: short stacking energy: -192.192 Base-Backbone interact. energy: -0.065 local terms energy: -186.658030 where: bonds (distance) C4'-P energy: -34.167 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -609.810449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.810449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.151028 (E_RNA) where: Base-Base interactions energy: -429.685 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.725 local terms energy: -179.741096 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -38.534 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -614.369231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.369231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.524993 (E_RNA) where: Base-Base interactions energy: -432.970 where: short stacking energy: -179.662 Base-Backbone interact. energy: -0.711 local terms energy: -180.843534 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -53.898 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -571.645007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.645007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.353369 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.157 local terms energy: -166.497994 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -560.740778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923029 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.117 local terms energy: -157.021081 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -52.704 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -710.003236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.003236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.124571 (E_RNA) where: Base-Base interactions energy: -499.525 where: short stacking energy: -208.838 Base-Backbone interact. energy: -0.002 local terms energy: -210.597533 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -702.514362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.514362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.629772 (E_RNA) where: Base-Base interactions energy: -492.250 where: short stacking energy: -211.995 Base-Backbone interact. energy: -0.260 local terms energy: -210.120024 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -64.250 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -689.860050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.860050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.933323 (E_RNA) where: Base-Base interactions energy: -489.790 where: short stacking energy: -214.725 Base-Backbone interact. energy: -0.206 local terms energy: -199.937759 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -671.455023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.455023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.922118 (E_RNA) where: Base-Base interactions energy: -474.287 where: short stacking energy: -195.741 Base-Backbone interact. energy: -0.084 local terms energy: -197.550667 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -649.951677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.951677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.224154 (E_RNA) where: Base-Base interactions energy: -457.084 where: short stacking energy: -191.722 Base-Backbone interact. energy: -0.631 local terms energy: -192.508976 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -53.232 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -645.036917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.036917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.626412 (E_RNA) where: Base-Base interactions energy: -465.223 where: short stacking energy: -191.439 Base-Backbone interact. energy: -0.405 local terms energy: -179.998605 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -633.604522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.604522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.120906 (E_RNA) where: Base-Base interactions energy: -450.995 where: short stacking energy: -180.107 Base-Backbone interact. energy: 0.526 local terms energy: -183.651689 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -617.534495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.534495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.724095 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -176.181 Base-Backbone interact. energy: -0.638 local terms energy: -196.388417 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -59.147 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -598.477846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.797020 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.096 local terms energy: -185.324241 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -52.789 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -556.547380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.342868 (E_RNA) where: Base-Base interactions energy: -400.872 where: short stacking energy: -159.839 Base-Backbone interact. energy: 0.053 local terms energy: -156.523778 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -703.069521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.069521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.348160 (E_RNA) where: Base-Base interactions energy: -490.501 where: short stacking energy: -209.595 Base-Backbone interact. energy: 1.163 local terms energy: -214.009958 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -63.636 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -690.274608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.274608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.181140 (E_RNA) where: Base-Base interactions energy: -492.292 where: short stacking energy: -210.339 Base-Backbone interact. energy: -0.011 local terms energy: -199.878935 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -37.602 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -61.134 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -682.987603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.987603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.110270 (E_RNA) where: Base-Base interactions energy: -487.754 where: short stacking energy: -208.303 Base-Backbone interact. energy: -0.090 local terms energy: -196.266164 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -680.827858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.827858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.948507 (E_RNA) where: Base-Base interactions energy: -475.423 where: short stacking energy: -204.162 Base-Backbone interact. energy: -0.020 local terms energy: -205.505671 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -61.504 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -655.763154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.763154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.544976 (E_RNA) where: Base-Base interactions energy: -453.461 where: short stacking energy: -193.573 Base-Backbone interact. energy: -0.647 local terms energy: -202.437147 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -612.093521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.093521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.258847 (E_RNA) where: Base-Base interactions energy: -436.370 where: short stacking energy: -169.742 Base-Backbone interact. energy: 0.124 local terms energy: -176.012922 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -622.086033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.086033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.577642 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -181.590 Base-Backbone interact. energy: -0.340 local terms energy: -187.862459 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -625.221728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.221728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.557260 (E_RNA) where: Base-Base interactions energy: -447.036 where: short stacking energy: -184.006 Base-Backbone interact. energy: -0.033 local terms energy: -178.488966 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -58.556 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -562.923994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.923994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.754442 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.727 local terms energy: -176.778026 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -37.195 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -561.678773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.678773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.255627 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.166 local terms energy: -165.329979 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -53.967 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -703.860608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.860608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.373453 (E_RNA) where: Base-Base interactions energy: -485.832 where: short stacking energy: -196.509 Base-Backbone interact. energy: -0.739 local terms energy: -217.802068 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -62.811 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -701.344337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.344337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.654828 (E_RNA) where: Base-Base interactions energy: -492.983 where: short stacking energy: -205.547 Base-Backbone interact. energy: -0.107 local terms energy: -208.564452 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -682.724740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.724740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.023452 (E_RNA) where: Base-Base interactions energy: -472.857 where: short stacking energy: -208.201 Base-Backbone interact. energy: -0.214 local terms energy: -209.952424 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -62.262 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -675.672351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.672351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.814066 (E_RNA) where: Base-Base interactions energy: -477.376 where: short stacking energy: -195.824 Base-Backbone interact. energy: -0.064 local terms energy: -198.374226 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -661.801384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.801384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.171234 (E_RNA) where: Base-Base interactions energy: -451.019 where: short stacking energy: -190.042 Base-Backbone interact. energy: -0.360 local terms energy: -210.792897 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -35.763 tors. eta vs tors. theta energy: -62.477 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -636.929483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.929483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.270837 (E_RNA) where: Base-Base interactions energy: -446.139 where: short stacking energy: -182.885 Base-Backbone interact. energy: -0.433 local terms energy: -190.698525 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -56.021 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -614.619260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.619260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.226231 (E_RNA) where: Base-Base interactions energy: -437.094 where: short stacking energy: -182.525 Base-Backbone interact. energy: -1.264 local terms energy: -176.869056 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -620.654098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.654098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.253062 (E_RNA) where: Base-Base interactions energy: -444.564 where: short stacking energy: -180.649 Base-Backbone interact. energy: -0.302 local terms energy: -176.387325 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -54.780 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -564.118901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.118901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503798 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.250 local terms energy: -157.152047 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -589.849014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.510883 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -180.438 Base-Backbone interact. energy: -0.080 local terms energy: -176.035414 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -54.589 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -705.439642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.439642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.948180 (E_RNA) where: Base-Base interactions energy: -495.363 where: short stacking energy: -201.405 Base-Backbone interact. energy: -0.208 local terms energy: -210.377136 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -58.785 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -698.267615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.267615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.465259 (E_RNA) where: Base-Base interactions energy: -498.645 where: short stacking energy: -201.995 Base-Backbone interact. energy: -0.070 local terms energy: -199.750234 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -62.460 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -677.687192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.687192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.963601 (E_RNA) where: Base-Base interactions energy: -481.413 where: short stacking energy: -205.482 Base-Backbone interact. energy: -0.394 local terms energy: -196.156680 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -60.501 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -675.815900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.815900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.135932 (E_RNA) where: Base-Base interactions energy: -473.425 where: short stacking energy: -200.888 Base-Backbone interact. energy: -0.026 local terms energy: -202.685172 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -66.050 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -651.905943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.905943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.188471 (E_RNA) where: Base-Base interactions energy: -462.617 where: short stacking energy: -189.553 Base-Backbone interact. energy: 1.255 local terms energy: -190.826765 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -38.193 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -629.304164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.304164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.491317 (E_RNA) where: Base-Base interactions energy: -446.130 where: short stacking energy: -186.109 Base-Backbone interact. energy: -0.963 local terms energy: -182.398104 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -52.924 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -610.573141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.573141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.335759 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -171.062 Base-Backbone interact. energy: 3.123 local terms energy: -191.369006 where: bonds (distance) C4'-P energy: -38.685 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -596.381791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772129 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.343 local terms energy: -179.482628 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -598.647726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.647726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.627900 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -175.039 Base-Backbone interact. energy: -0.262 local terms energy: -179.410474 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -557.929327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.929327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.551704 (E_RNA) where: Base-Base interactions energy: -409.730 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.389 local terms energy: -148.432542 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -713.197071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.197071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.467334 (E_RNA) where: Base-Base interactions energy: -487.833 where: short stacking energy: -215.145 Base-Backbone interact. energy: -0.065 local terms energy: -225.569887 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -697.085185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.085185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.476068 (E_RNA) where: Base-Base interactions energy: -492.174 where: short stacking energy: -203.173 Base-Backbone interact. energy: -0.230 local terms energy: -205.072735 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -36.960 flat angles C4'-P-C4' energy: -42.806 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -61.701 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -678.418616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.418616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.781892 (E_RNA) where: Base-Base interactions energy: -463.383 where: short stacking energy: -193.397 Base-Backbone interact. energy: -1.136 local terms energy: -214.263206 where: bonds (distance) C4'-P energy: -36.727 bonds (distance) P-C4' energy: -38.639 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -686.328605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.328605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.561192 (E_RNA) where: Base-Base interactions energy: -489.536 where: short stacking energy: -210.203 Base-Backbone interact. energy: -0.325 local terms energy: -196.700385 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -653.930556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.930556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.242882 (E_RNA) where: Base-Base interactions energy: -454.402 where: short stacking energy: -192.048 Base-Backbone interact. energy: -0.506 local terms energy: -199.335050 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -63.350 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -632.724198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.724198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.183270 (E_RNA) where: Base-Base interactions energy: -446.319 where: short stacking energy: -195.039 Base-Backbone interact. energy: -0.157 local terms energy: -186.707342 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -55.674 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -618.608540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.608540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.537482 (E_RNA) where: Base-Base interactions energy: -431.480 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.357 local terms energy: -187.700409 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -615.674016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.674016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.178441 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -190.949 Base-Backbone interact. energy: -0.682 local terms energy: -182.615903 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -582.628210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268840 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -168.956 Base-Backbone interact. energy: 1.390 local terms energy: -166.586288 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -545.878764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.878764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.945551 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -158.318 Base-Backbone interact. energy: 2.623 local terms energy: -146.376317 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -698.745339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.745339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.000491 (E_RNA) where: Base-Base interactions energy: -494.228 where: short stacking energy: -196.747 Base-Backbone interact. energy: -0.394 local terms energy: -204.378201 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -709.916614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.916614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.414799 (E_RNA) where: Base-Base interactions energy: -493.480 where: short stacking energy: -208.238 Base-Backbone interact. energy: -0.106 local terms energy: -216.828365 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -62.870 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -676.474891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.474891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.061029 (E_RNA) where: Base-Base interactions energy: -464.570 where: short stacking energy: -208.478 Base-Backbone interact. energy: -0.015 local terms energy: -212.476377 where: bonds (distance) C4'-P energy: -36.978 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -671.791037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.791037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.114864 (E_RNA) where: Base-Base interactions energy: -455.902 where: short stacking energy: -192.528 Base-Backbone interact. energy: -1.394 local terms energy: -214.818713 where: bonds (distance) C4'-P energy: -41.846 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -660.825610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.825610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.644232 (E_RNA) where: Base-Base interactions energy: -482.809 where: short stacking energy: -192.214 Base-Backbone interact. energy: -0.206 local terms energy: -178.629626 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -631.150435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.150435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.506272 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -186.868 Base-Backbone interact. energy: -0.244 local terms energy: -186.257349 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -621.698350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.698350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.279416 (E_RNA) where: Base-Base interactions energy: -426.566 where: short stacking energy: -180.080 Base-Backbone interact. energy: -0.186 local terms energy: -195.527494 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -54.389 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -586.598417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.598417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.910302 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -166.857 Base-Backbone interact. energy: -0.266 local terms energy: -161.650374 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -577.700094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505296 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.253 local terms energy: -176.653121 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -552.817956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.817956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.536163 (E_RNA) where: Base-Base interactions energy: -380.050 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.237 local terms energy: -173.249212 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -710.228616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.228616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.435698 (E_RNA) where: Base-Base interactions energy: -490.913 where: short stacking energy: -201.220 Base-Backbone interact. energy: 0.735 local terms energy: -220.258457 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -45.415 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -65.646 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -680.841987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.841987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.992593 (E_RNA) where: Base-Base interactions energy: -477.677 where: short stacking energy: -196.681 Base-Backbone interact. energy: 0.460 local terms energy: -203.775487 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -694.383994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.383994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.826435 (E_RNA) where: Base-Base interactions energy: -478.843 where: short stacking energy: -203.457 Base-Backbone interact. energy: -0.106 local terms energy: -215.876856 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -66.126 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -663.266617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.266617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.460743 (E_RNA) where: Base-Base interactions energy: -463.118 where: short stacking energy: -186.872 Base-Backbone interact. energy: -0.107 local terms energy: -200.235731 where: bonds (distance) C4'-P energy: -37.075 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -55.514 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -652.851810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.851810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.305417 (E_RNA) where: Base-Base interactions energy: -468.531 where: short stacking energy: -197.421 Base-Backbone interact. energy: -0.070 local terms energy: -184.704440 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -60.952 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -649.018072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.018072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.560628 (E_RNA) where: Base-Base interactions energy: -468.310 where: short stacking energy: -201.372 Base-Backbone interact. energy: -0.036 local terms energy: -181.214734 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -60.743 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -608.604231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.604231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.918270 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.466 local terms energy: -186.481836 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -54.713 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -561.491907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.491907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.240788 (E_RNA) where: Base-Base interactions energy: -392.132 where: short stacking energy: -149.330 Base-Backbone interact. energy: 0.403 local terms energy: -170.510892 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -572.236900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.236900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.457721 (E_RNA) where: Base-Base interactions energy: -406.384 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.384 local terms energy: -165.689180 where: bonds (distance) C4'-P energy: -34.130 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -516.811241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.811241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.291955 (E_RNA) where: Base-Base interactions energy: -370.176 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.231 local terms energy: -146.885205 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -699.935705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.935705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.688187 (E_RNA) where: Base-Base interactions energy: -497.835 where: short stacking energy: -202.738 Base-Backbone interact. energy: -1.020 local terms energy: -201.833255 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -36.160 flat angles C4'-P-C4' energy: -43.038 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -708.945556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.945556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.570945 (E_RNA) where: Base-Base interactions energy: -497.547 where: short stacking energy: -202.569 Base-Backbone interact. energy: 0.191 local terms energy: -212.214167 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -37.787 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -674.655696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.655696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.180215 (E_RNA) where: Base-Base interactions energy: -482.304 where: short stacking energy: -194.758 Base-Backbone interact. energy: 1.525 local terms energy: -194.401329 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -61.665 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -673.877892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.877892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.350633 (E_RNA) where: Base-Base interactions energy: -469.006 where: short stacking energy: -204.251 Base-Backbone interact. energy: -0.348 local terms energy: -204.996111 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -64.935 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -654.006880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.006880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.092757 (E_RNA) where: Base-Base interactions energy: -460.029 where: short stacking energy: -197.853 Base-Backbone interact. energy: 0.618 local terms energy: -194.682076 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -59.239 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -650.306680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.306680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.492136 (E_RNA) where: Base-Base interactions energy: -454.892 where: short stacking energy: -185.897 Base-Backbone interact. energy: -0.018 local terms energy: -195.582067 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -584.346853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.346853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914541 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -168.674 Base-Backbone interact. energy: 0.326 local terms energy: -189.459151 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -600.405123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.405123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.062475 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -173.460 Base-Backbone interact. energy: -2.181 local terms energy: -176.488015 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -554.023954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.023954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.516603 (E_RNA) where: Base-Base interactions energy: -397.335 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.898 local terms energy: -156.284183 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -40.367 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -568.549943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.549943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.301024 (E_RNA) where: Base-Base interactions energy: -406.395 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.142 local terms energy: -162.763971 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -713.539101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.539101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.141001 (E_RNA) where: Base-Base interactions energy: -497.709 where: short stacking energy: -204.035 Base-Backbone interact. energy: -0.758 local terms energy: -215.673028 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -61.001 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -687.062058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.062058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.379850 (E_RNA) where: Base-Base interactions energy: -479.901 where: short stacking energy: -198.961 Base-Backbone interact. energy: -0.103 local terms energy: -207.376542 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -35.605 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -28.756 tors. eta vs tors. theta energy: -66.106 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -689.326611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.326611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.622859 (E_RNA) where: Base-Base interactions energy: -493.326 where: short stacking energy: -201.655 Base-Backbone interact. energy: -0.011 local terms energy: -196.285047 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -665.379963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.379963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.678707 (E_RNA) where: Base-Base interactions energy: -471.103 where: short stacking energy: -187.000 Base-Backbone interact. energy: -0.659 local terms energy: -193.917511 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -59.793 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -668.362931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.362931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.524940 (E_RNA) where: Base-Base interactions energy: -480.922 where: short stacking energy: -194.943 Base-Backbone interact. energy: -0.117 local terms energy: -187.485675 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -60.386 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -655.112094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.112094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.456801 (E_RNA) where: Base-Base interactions energy: -461.128 where: short stacking energy: -181.677 Base-Backbone interact. energy: -0.384 local terms energy: -193.945269 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -593.523857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852422 (E_RNA) where: Base-Base interactions energy: -414.745 where: short stacking energy: -157.282 Base-Backbone interact. energy: -2.046 local terms energy: -177.061491 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -569.279705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.279705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.315080 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.316 local terms energy: -160.059837 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -603.852266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.266835 (E_RNA) where: Base-Base interactions energy: -428.306 where: short stacking energy: -188.633 Base-Backbone interact. energy: -0.052 local terms energy: -175.908787 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -550.041295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.041295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.115023 (E_RNA) where: Base-Base interactions energy: -396.687 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.921 local terms energy: -153.506969 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -705.013842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.013842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.333540 (E_RNA) where: Base-Base interactions energy: -496.432 where: short stacking energy: -209.426 Base-Backbone interact. energy: -0.639 local terms energy: -208.262845 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -689.807644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.807644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.128728 (E_RNA) where: Base-Base interactions energy: -483.546 where: short stacking energy: -199.920 Base-Backbone interact. energy: -0.025 local terms energy: -206.558095 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -60.519 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -689.818170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.818170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.708595 (E_RNA) where: Base-Base interactions energy: -494.697 where: short stacking energy: -204.216 Base-Backbone interact. energy: 0.082 local terms energy: -196.093032 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -664.167726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.167726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.274378 (E_RNA) where: Base-Base interactions energy: -477.235 where: short stacking energy: -200.075 Base-Backbone interact. energy: -0.034 local terms energy: -187.004660 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -57.296 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -674.497010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.497010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.057054 (E_RNA) where: Base-Base interactions energy: -470.956 where: short stacking energy: -197.305 Base-Backbone interact. energy: -0.462 local terms energy: -203.638985 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -56.511 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -629.424057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.424057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.519906 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -186.356 Base-Backbone interact. energy: -0.042 local terms energy: -186.185254 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -58.081 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -583.398244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438712 (E_RNA) where: Base-Base interactions energy: -408.881 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.470 local terms energy: -176.087911 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -585.168987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.168987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.355566 (E_RNA) where: Base-Base interactions energy: -419.803 where: short stacking energy: -166.037 Base-Backbone interact. energy: -1.092 local terms energy: -164.460374 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -604.474936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.474936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.016442 (E_RNA) where: Base-Base interactions energy: -432.085 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.117 local terms energy: -173.815279 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -54.662 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -572.453935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.453935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821389 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.786 local terms energy: -167.879546 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -702.681262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.681262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.116366 (E_RNA) where: Base-Base interactions energy: -494.415 where: short stacking energy: -197.257 Base-Backbone interact. energy: -0.489 local terms energy: -208.212043 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -697.824260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.824260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.543354 (E_RNA) where: Base-Base interactions energy: -495.777 where: short stacking energy: -209.223 Base-Backbone interact. energy: -0.595 local terms energy: -202.171380 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -63.386 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -678.367798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.367798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.182657 (E_RNA) where: Base-Base interactions energy: -464.516 where: short stacking energy: -202.185 Base-Backbone interact. energy: -0.114 local terms energy: -214.552568 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -682.509505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.509505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.074423 (E_RNA) where: Base-Base interactions energy: -476.655 where: short stacking energy: -207.323 Base-Backbone interact. energy: -2.886 local terms energy: -203.532998 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -664.848063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.848063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.063008 (E_RNA) where: Base-Base interactions energy: -470.027 where: short stacking energy: -188.266 Base-Backbone interact. energy: -0.062 local terms energy: -194.973733 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -32.762 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -651.582130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.582130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.206620 (E_RNA) where: Base-Base interactions energy: -459.433 where: short stacking energy: -189.762 Base-Backbone interact. energy: -0.182 local terms energy: -192.591661 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -595.202752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.202752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.479612 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -174.705 Base-Backbone interact. energy: 0.519 local terms energy: -172.104387 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -599.867963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.136056 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.128 local terms energy: -162.553586 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -572.746207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.939251 (E_RNA) where: Base-Base interactions energy: -414.752 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.978 local terms energy: -157.209567 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -44.212 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -575.409951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.409951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.478555 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.092 local terms energy: -168.122265 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -708.590735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.590735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.906012 (E_RNA) where: Base-Base interactions energy: -502.234 where: short stacking energy: -203.486 Base-Backbone interact. energy: -0.455 local terms energy: -206.216378 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -63.785 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -687.630156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.630156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.028879 (E_RNA) where: Base-Base interactions energy: -485.127 where: short stacking energy: -203.637 Base-Backbone interact. energy: -0.003 local terms energy: -202.898467 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -64.861 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -688.554316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.554316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.740013 (E_RNA) where: Base-Base interactions energy: -488.098 where: short stacking energy: -204.060 Base-Backbone interact. energy: -0.620 local terms energy: -200.022126 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -62.928 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -680.903080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.903080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.698818 (E_RNA) where: Base-Base interactions energy: -477.660 where: short stacking energy: -197.626 Base-Backbone interact. energy: -0.065 local terms energy: -203.973473 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -29.903 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -662.731633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.731633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.403214 (E_RNA) where: Base-Base interactions energy: -468.598 where: short stacking energy: -195.181 Base-Backbone interact. energy: -0.306 local terms energy: -194.498990 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -61.685 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -632.550050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.550050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.653158 (E_RNA) where: Base-Base interactions energy: -444.462 where: short stacking energy: -190.376 Base-Backbone interact. energy: -0.171 local terms energy: -189.019479 where: bonds (distance) C4'-P energy: -34.227 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -58.843 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -587.195466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.195466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.568360 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -164.860 Base-Backbone interact. energy: -0.542 local terms energy: -169.655376 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -630.407172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.407172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.630171 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -182.431 Base-Backbone interact. energy: -0.214 local terms energy: -189.236589 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -562.778348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132650 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.173 local terms energy: -152.528641 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -565.315034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.315034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384427 (E_RNA) where: Base-Base interactions energy: -400.477 where: short stacking energy: -169.219 Base-Backbone interact. energy: 1.039 local terms energy: -166.946603 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -707.080803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.080803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.565223 (E_RNA) where: Base-Base interactions energy: -482.372 where: short stacking energy: -188.615 Base-Backbone interact. energy: 0.630 local terms energy: -225.823806 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -36.288 tors. eta vs tors. theta energy: -61.793 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -701.454252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.454252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.614001 (E_RNA) where: Base-Base interactions energy: -494.285 where: short stacking energy: -203.969 Base-Backbone interact. energy: -0.394 local terms energy: -207.934811 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -699.566688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.566688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.640236 (E_RNA) where: Base-Base interactions energy: -490.086 where: short stacking energy: -207.430 Base-Backbone interact. energy: -0.003 local terms energy: -209.551424 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -64.580 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -674.795718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.795718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.076824 (E_RNA) where: Base-Base interactions energy: -488.717 where: short stacking energy: -187.409 Base-Backbone interact. energy: -0.114 local terms energy: -186.245297 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -28.501 tors. eta vs tors. theta energy: -61.536 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -666.208745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.208745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.888480 (E_RNA) where: Base-Base interactions energy: -474.029 where: short stacking energy: -194.877 Base-Backbone interact. energy: -0.034 local terms energy: -192.825013 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -637.667271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.667271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.179231 (E_RNA) where: Base-Base interactions energy: -448.291 where: short stacking energy: -178.934 Base-Backbone interact. energy: -0.322 local terms energy: -189.566188 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -584.835471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.835471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643582 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.339 local terms energy: -174.137058 where: bonds (distance) C4'-P energy: -36.353 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -614.878364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.878364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.952794 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -175.010 Base-Backbone interact. energy: -0.138 local terms energy: -179.023154 where: bonds (distance) C4'-P energy: -35.649 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -55.677 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -570.298476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.298476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042639 (E_RNA) where: Base-Base interactions energy: -409.999 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.382 local terms energy: -160.661201 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -555.133042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.133042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083260 (E_RNA) where: Base-Base interactions energy: -369.007 where: short stacking energy: -146.883 Base-Backbone interact. energy: 2.276 local terms energy: -189.351887 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -698.460315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.460315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.867348 (E_RNA) where: Base-Base interactions energy: -481.477 where: short stacking energy: -206.463 Base-Backbone interact. energy: 0.320 local terms energy: -217.710564 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -690.130556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.130556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.171449 (E_RNA) where: Base-Base interactions energy: -488.308 where: short stacking energy: -205.332 Base-Backbone interact. energy: -0.112 local terms energy: -201.751655 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -688.263883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.263883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.495432 (E_RNA) where: Base-Base interactions energy: -492.843 where: short stacking energy: -208.647 Base-Backbone interact. energy: -0.080 local terms energy: -195.572040 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -677.488925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.488925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.110067 (E_RNA) where: Base-Base interactions energy: -472.229 where: short stacking energy: -203.598 Base-Backbone interact. energy: 0.083 local terms energy: -205.963583 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -61.641 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -641.739746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.739746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.081828 (E_RNA) where: Base-Base interactions energy: -450.781 where: short stacking energy: -182.121 Base-Backbone interact. energy: -0.645 local terms energy: -190.655785 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -44.512 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -656.188693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.188693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.675088 (E_RNA) where: Base-Base interactions energy: -475.547 where: short stacking energy: -204.229 Base-Backbone interact. energy: -0.019 local terms energy: -181.109232 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -61.314 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -632.270229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.270229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.654658 (E_RNA) where: Base-Base interactions energy: -453.862 where: short stacking energy: -179.495 Base-Backbone interact. energy: -0.003 local terms energy: -178.789459 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -61.050 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -606.628555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.628555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.723204 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.384 local terms energy: -183.451439 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -562.425727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358353 (E_RNA) where: Base-Base interactions energy: -417.665 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.946 local terms energy: -144.747095 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -538.412385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.412385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.664060 (E_RNA) where: Base-Base interactions energy: -376.151 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.210 local terms energy: -162.302866 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -711.255559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.255559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.398947 (E_RNA) where: Base-Base interactions energy: -495.759 where: short stacking energy: -204.998 Base-Backbone interact. energy: -0.407 local terms energy: -215.232436 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -43.404 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -66.174 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -690.542217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.542217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.821317 (E_RNA) where: Base-Base interactions energy: -473.862 where: short stacking energy: -201.249 Base-Backbone interact. energy: -0.042 local terms energy: -216.916843 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -68.441 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -681.362158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.362158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.718568 (E_RNA) where: Base-Base interactions energy: -482.458 where: short stacking energy: -209.645 Base-Backbone interact. energy: -1.690 local terms energy: -197.570225 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -669.173472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.173472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.756644 (E_RNA) where: Base-Base interactions energy: -471.558 where: short stacking energy: -196.156 Base-Backbone interact. energy: -0.007 local terms energy: -198.191358 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -65.255 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -653.621565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.621565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.102505 (E_RNA) where: Base-Base interactions energy: -461.484 where: short stacking energy: -189.917 Base-Backbone interact. energy: -0.195 local terms energy: -192.423665 where: bonds (distance) C4'-P energy: -34.654 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -61.342 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -628.099718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.099718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.557128 (E_RNA) where: Base-Base interactions energy: -451.194 where: short stacking energy: -185.434 Base-Backbone interact. energy: -0.151 local terms energy: -177.212044 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -632.122754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.122754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.592676 (E_RNA) where: Base-Base interactions energy: -442.566 where: short stacking energy: -175.047 Base-Backbone interact. energy: -0.112 local terms energy: -189.914086 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -596.680294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.680294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.988445 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -169.006 Base-Backbone interact. energy: -0.302 local terms energy: -168.149542 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -576.598142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.598142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.959634 (E_RNA) where: Base-Base interactions energy: -400.762 where: short stacking energy: -163.833 Base-Backbone interact. energy: 0.375 local terms energy: -176.572389 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -54.466 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -577.172438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351452 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.081 local terms energy: -175.386813 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -713.761778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.761778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.970772 (E_RNA) where: Base-Base interactions energy: -491.654 where: short stacking energy: -211.175 Base-Backbone interact. energy: -0.505 local terms energy: -221.811641 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -68.710 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -704.206719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.206719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.545557 (E_RNA) where: Base-Base interactions energy: -494.587 where: short stacking energy: -214.030 Base-Backbone interact. energy: 0.604 local terms energy: -210.562045 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -65.206 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -690.012971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.012971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.350179 (E_RNA) where: Base-Base interactions energy: -482.403 where: short stacking energy: -197.577 Base-Backbone interact. energy: -0.024 local terms energy: -207.923522 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -66.009 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -675.750372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.750372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.401756 (E_RNA) where: Base-Base interactions energy: -477.476 where: short stacking energy: -198.186 Base-Backbone interact. energy: 1.835 local terms energy: -200.760066 where: bonds (distance) C4'-P energy: -33.563 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -657.274032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.274032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.569243 (E_RNA) where: Base-Base interactions energy: -460.646 where: short stacking energy: -191.127 Base-Backbone interact. energy: 0.632 local terms energy: -197.554587 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -57.716 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -638.379456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.379456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.229187 (E_RNA) where: Base-Base interactions energy: -448.699 where: short stacking energy: -185.127 Base-Backbone interact. energy: -0.200 local terms energy: -190.330572 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -56.180 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -606.453273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.453273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.744542 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -164.253 Base-Backbone interact. energy: 2.187 local terms energy: -180.353497 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -548.569863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.569863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.061801 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -160.703 Base-Backbone interact. energy: -0.233 local terms energy: -152.072566 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -579.930821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.654056 (E_RNA) where: Base-Base interactions energy: -408.812 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.211 local terms energy: -171.630974 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -555.708033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.708033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194419 (E_RNA) where: Base-Base interactions energy: -406.992 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.581 local terms energy: -148.621390 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -712.680293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.680293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.946079 (E_RNA) where: Base-Base interactions energy: -481.149 where: short stacking energy: -204.715 Base-Backbone interact. energy: -1.449 local terms energy: -230.348058 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -67.515 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -683.920551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.920551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.660867 (E_RNA) where: Base-Base interactions energy: -480.042 where: short stacking energy: -195.417 Base-Backbone interact. energy: -1.840 local terms energy: -202.778934 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -675.585363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.585363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.250426 (E_RNA) where: Base-Base interactions energy: -467.455 where: short stacking energy: -200.750 Base-Backbone interact. energy: -0.250 local terms energy: -208.545555 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -65.128 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -660.631198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.631198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.060244 (E_RNA) where: Base-Base interactions energy: -464.178 where: short stacking energy: -203.713 Base-Backbone interact. energy: -0.466 local terms energy: -196.416317 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -38.473 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -62.531 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -654.751647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.751647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.989085 (E_RNA) where: Base-Base interactions energy: -468.946 where: short stacking energy: -198.210 Base-Backbone interact. energy: -0.216 local terms energy: -185.827084 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -54.889 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -636.466175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.466175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.782146 (E_RNA) where: Base-Base interactions energy: -447.148 where: short stacking energy: -179.999 Base-Backbone interact. energy: -0.734 local terms energy: -188.899984 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -626.711931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.711931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.223818 (E_RNA) where: Base-Base interactions energy: -441.217 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.554 local terms energy: -185.452652 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -577.435528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775434 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.186 local terms energy: -161.053250 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -595.268246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.268246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.723397 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.290 local terms energy: -171.327468 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -557.212128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.212128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346008 (E_RNA) where: Base-Base interactions energy: -404.031 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.872 local terms energy: -152.442734 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -714.242122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.242122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.972558 (E_RNA) where: Base-Base interactions energy: -489.641 where: short stacking energy: -206.508 Base-Backbone interact. energy: -0.001 local terms energy: -225.331041 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -691.016055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.016055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.499209 (E_RNA) where: Base-Base interactions energy: -494.131 where: short stacking energy: -206.761 Base-Backbone interact. energy: -0.053 local terms energy: -197.314886 where: bonds (distance) C4'-P energy: -31.942 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -62.460 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -675.977230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.977230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.168836 (E_RNA) where: Base-Base interactions energy: -475.855 where: short stacking energy: -192.074 Base-Backbone interact. energy: -0.181 local terms energy: -200.132037 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -656.187381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.187381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.631890 (E_RNA) where: Base-Base interactions energy: -460.425 where: short stacking energy: -194.935 Base-Backbone interact. energy: -0.256 local terms energy: -195.950906 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -644.310609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.310609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.087631 (E_RNA) where: Base-Base interactions energy: -451.939 where: short stacking energy: -179.435 Base-Backbone interact. energy: -0.792 local terms energy: -192.356697 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -52.570 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -651.964300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.964300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.329645 (E_RNA) where: Base-Base interactions energy: -460.968 where: short stacking energy: -197.559 Base-Backbone interact. energy: -0.003 local terms energy: -191.358753 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -614.549887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.549887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.903736 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -177.422 Base-Backbone interact. energy: -0.900 local terms energy: -178.857589 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -53.180 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -580.905448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.905448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.229452 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -166.707 Base-Backbone interact. energy: -1.026 local terms energy: -164.698979 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -571.181821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.181821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671633 (E_RNA) where: Base-Base interactions energy: -400.060 where: short stacking energy: -156.889 Base-Backbone interact. energy: -1.097 local terms energy: -170.514241 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -543.530415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.277203 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -150.026 Base-Backbone interact. energy: -1.142 local terms energy: -156.976062 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -726.342523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.342523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.342630 (E_RNA) where: Base-Base interactions energy: -517.164 where: short stacking energy: -206.120 Base-Backbone interact. energy: -0.010 local terms energy: -210.169023 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -44.353 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -60.902 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -688.512732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.512732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.856883 (E_RNA) where: Base-Base interactions energy: -480.522 where: short stacking energy: -194.487 Base-Backbone interact. energy: -0.144 local terms energy: -208.191055 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -676.727523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.727523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.238270 (E_RNA) where: Base-Base interactions energy: -476.360 where: short stacking energy: -208.998 Base-Backbone interact. energy: -0.899 local terms energy: -199.979223 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -59.082 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -668.438358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.438358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.751760 (E_RNA) where: Base-Base interactions energy: -476.119 where: short stacking energy: -191.663 Base-Backbone interact. energy: -0.732 local terms energy: -191.900023 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -60.272 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -661.894882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.894882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.047096 (E_RNA) where: Base-Base interactions energy: -461.201 where: short stacking energy: -193.582 Base-Backbone interact. energy: -0.025 local terms energy: -200.821825 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -653.519222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.519222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.768920 (E_RNA) where: Base-Base interactions energy: -457.970 where: short stacking energy: -202.774 Base-Backbone interact. energy: -0.042 local terms energy: -195.756651 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -42.172 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -64.607 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -634.799026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.799026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.918534 (E_RNA) where: Base-Base interactions energy: -442.939 where: short stacking energy: -179.532 Base-Backbone interact. energy: -0.114 local terms energy: -191.865336 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -36.158 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -602.177414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.177414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.755076 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.899 local terms energy: -169.465402 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -582.660446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.660446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.539720 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -174.610 Base-Backbone interact. energy: 0.978 local terms energy: -173.877129 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -523.581547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.581547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.304335 (E_RNA) where: Base-Base interactions energy: -357.660 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.342 local terms energy: -166.301740 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -711.761536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.761536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.690594 (E_RNA) where: Base-Base interactions energy: -498.753 where: short stacking energy: -210.525 Base-Backbone interact. energy: -0.047 local terms energy: -213.890715 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -37.165 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -65.476 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -696.952869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.952869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.538393 (E_RNA) where: Base-Base interactions energy: -484.978 where: short stacking energy: -196.889 Base-Backbone interact. energy: -0.007 local terms energy: -212.553475 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -64.732 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -679.872875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.872875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.173185 (E_RNA) where: Base-Base interactions energy: -481.801 where: short stacking energy: -197.931 Base-Backbone interact. energy: -0.114 local terms energy: -198.258800 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -669.117290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.117290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.248927 (E_RNA) where: Base-Base interactions energy: -468.177 where: short stacking energy: -205.493 Base-Backbone interact. energy: -0.181 local terms energy: -200.890858 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -59.468 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -655.479169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.479169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.855329 (E_RNA) where: Base-Base interactions energy: -470.957 where: short stacking energy: -186.846 Base-Backbone interact. energy: -0.141 local terms energy: -184.757731 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -55.168 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -645.512113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.512113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.597189 (E_RNA) where: Base-Base interactions energy: -448.347 where: short stacking energy: -183.392 Base-Backbone interact. energy: -0.023 local terms energy: -197.226601 where: bonds (distance) C4'-P energy: -34.470 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -60.639 Dist. restrs. and SS energy: 0.085 (S_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: 448 Temperature: 1.200000 Total energy: -618.195367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.195367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.386686 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -170.251 Base-Backbone interact. energy: -0.504 local terms energy: -177.126442 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -594.924883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.924883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.071668 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -180.982 Base-Backbone interact. energy: -0.267 local terms energy: -165.971520 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -56.855 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -547.551050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.527075 (E_RNA) where: Base-Base interactions energy: -386.514 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.954 local terms energy: -161.059217 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -545.480830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.480830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.656326 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.393 local terms energy: -168.192502 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -712.139313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.139313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.033218 (E_RNA) where: Base-Base interactions energy: -503.551 where: short stacking energy: -208.661 Base-Backbone interact. energy: -0.419 local terms energy: -209.063740 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -62.856 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -694.393237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.393237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.732022 (E_RNA) where: Base-Base interactions energy: -487.523 where: short stacking energy: -199.260 Base-Backbone interact. energy: -0.306 local terms energy: -206.903110 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -674.599254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.599254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.889560 (E_RNA) where: Base-Base interactions energy: -476.674 where: short stacking energy: -186.345 Base-Backbone interact. energy: -0.416 local terms energy: -197.799654 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -57.706 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -667.766858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.766858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.287792 (E_RNA) where: Base-Base interactions energy: -467.593 where: short stacking energy: -206.090 Base-Backbone interact. energy: -0.022 local terms energy: -200.673157 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -677.758667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.758667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.846697 (E_RNA) where: Base-Base interactions energy: -467.572 where: short stacking energy: -199.534 Base-Backbone interact. energy: -0.005 local terms energy: -210.269315 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -62.997 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -629.749257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.749257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.287479 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -177.102 Base-Backbone interact. energy: -1.699 local terms energy: -186.278443 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -624.122884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.122884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.613929 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -185.346 Base-Backbone interact. energy: -0.144 local terms energy: -181.696195 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -562.119360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.119360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.223444 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.371 local terms energy: -162.786190 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -583.665564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.810003 (E_RNA) where: Base-Base interactions energy: -421.165 where: short stacking energy: -178.561 Base-Backbone interact. energy: -0.008 local terms energy: -162.636928 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -524.703485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.703485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877010 (E_RNA) where: Base-Base interactions energy: -375.752 where: short stacking energy: -143.964 Base-Backbone interact. energy: -0.272 local terms energy: -149.853461 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -702.131993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.131993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.574493 (E_RNA) where: Base-Base interactions energy: -487.806 where: short stacking energy: -208.078 Base-Backbone interact. energy: -0.022 local terms energy: -214.746171 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -57.525 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -703.842058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.842058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.381671 (E_RNA) where: Base-Base interactions energy: -497.766 where: short stacking energy: -209.721 Base-Backbone interact. energy: 1.806 local terms energy: -208.421739 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -64.120 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -693.170694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.170694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.808756 (E_RNA) where: Base-Base interactions energy: -483.279 where: short stacking energy: -199.872 Base-Backbone interact. energy: -0.043 local terms energy: -210.485979 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -65.912 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -669.016749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.016749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.428609 (E_RNA) where: Base-Base interactions energy: -460.545 where: short stacking energy: -199.089 Base-Backbone interact. energy: -2.624 local terms energy: -206.260088 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -654.053760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.053760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.417354 (E_RNA) where: Base-Base interactions energy: -463.663 where: short stacking energy: -191.242 Base-Backbone interact. energy: -0.169 local terms energy: -190.585552 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -63.240 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -631.732640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.732640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.303927 (E_RNA) where: Base-Base interactions energy: -458.110 where: short stacking energy: -177.262 Base-Backbone interact. energy: -0.403 local terms energy: -173.791648 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -649.616598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.616598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.230781 (E_RNA) where: Base-Base interactions energy: -465.281 where: short stacking energy: -191.102 Base-Backbone interact. energy: 0.695 local terms energy: -185.644615 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -55.470 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -545.361845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.875464 (E_RNA) where: Base-Base interactions energy: -381.165 where: short stacking energy: -150.464 Base-Backbone interact. energy: -1.120 local terms energy: -163.591095 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -558.164371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.164371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438536 (E_RNA) where: Base-Base interactions energy: -392.846 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.130 local terms energy: -165.462599 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -602.340968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.340968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.904916 (E_RNA) where: Base-Base interactions energy: -412.244 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.223 local terms energy: -190.437735 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -60.632 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -710.243617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.243617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.869261 (E_RNA) where: Base-Base interactions energy: -500.306 where: short stacking energy: -216.007 Base-Backbone interact. energy: -0.007 local terms energy: -210.557111 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -40.800 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -65.150 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -698.823624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.823624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.231328 (E_RNA) where: Base-Base interactions energy: -481.964 where: short stacking energy: -203.238 Base-Backbone interact. energy: 1.515 local terms energy: -218.782272 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -64.305 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -684.274868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.274868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.561263 (E_RNA) where: Base-Base interactions energy: -472.608 where: short stacking energy: -204.652 Base-Backbone interact. energy: 0.262 local terms energy: -212.215362 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -658.500161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.500161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.566680 (E_RNA) where: Base-Base interactions energy: -457.126 where: short stacking energy: -193.562 Base-Backbone interact. energy: -0.099 local terms energy: -201.341705 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -61.481 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -660.644577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.644577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.877059 (E_RNA) where: Base-Base interactions energy: -469.832 where: short stacking energy: -186.778 Base-Backbone interact. energy: -0.269 local terms energy: -191.776034 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -62.553 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -613.079092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.079092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.612339 (E_RNA) where: Base-Base interactions energy: -443.958 where: short stacking energy: -179.050 Base-Backbone interact. energy: -0.317 local terms energy: -169.337369 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -630.644581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.644581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.115478 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.368 local terms energy: -182.061056 where: bonds (distance) C4'-P energy: -33.194 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -586.459399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.459399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.190399 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.548 local terms energy: -168.432707 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -543.620536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.620536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.201103 (E_RNA) where: Base-Base interactions energy: -397.142 where: short stacking energy: -155.633 Base-Backbone interact. energy: 0.854 local terms energy: -147.913134 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -570.161607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.161607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.207627 (E_RNA) where: Base-Base interactions energy: -397.560 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.127 local terms energy: -173.520595 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -55.978 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -710.546503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.546503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.939576 (E_RNA) where: Base-Base interactions energy: -489.814 where: short stacking energy: -205.611 Base-Backbone interact. energy: -0.180 local terms energy: -220.945294 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -68.990 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -694.037508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.037508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.264206 (E_RNA) where: Base-Base interactions energy: -477.698 where: short stacking energy: -197.041 Base-Backbone interact. energy: 0.735 local terms energy: -217.300694 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -64.638 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -681.846233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.846233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.254949 (E_RNA) where: Base-Base interactions energy: -475.712 where: short stacking energy: -203.586 Base-Backbone interact. energy: -0.053 local terms energy: -206.490438 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -64.490 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -661.211978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.211978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.781417 (E_RNA) where: Base-Base interactions energy: -470.149 where: short stacking energy: -194.052 Base-Backbone interact. energy: -0.019 local terms energy: -191.613105 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -57.073 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -651.142294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.142294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.400694 (E_RNA) where: Base-Base interactions energy: -467.686 where: short stacking energy: -191.821 Base-Backbone interact. energy: 0.665 local terms energy: -184.379761 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -635.727174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.727174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.817527 (E_RNA) where: Base-Base interactions energy: -442.643 where: short stacking energy: -176.407 Base-Backbone interact. energy: -0.021 local terms energy: -193.153178 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -604.503891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.503891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.578638 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -164.871 Base-Backbone interact. energy: -0.967 local terms energy: -175.626082 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -36.714 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -588.782679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.782679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.890651 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.174 local terms energy: -171.183202 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -574.155159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.155159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.952561 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -172.303 Base-Backbone interact. energy: -1.203 local terms energy: -166.816173 where: bonds (distance) C4'-P energy: -33.895 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -52.001 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -513.554798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.984025 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.076 local terms energy: -144.736087 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -34.627 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -705.259531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.259531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.742667 (E_RNA) where: Base-Base interactions energy: -496.626 where: short stacking energy: -209.549 Base-Backbone interact. energy: -0.016 local terms energy: -209.100798 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -31.885 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -683.284796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.284796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.380497 (E_RNA) where: Base-Base interactions energy: -487.495 where: short stacking energy: -208.354 Base-Backbone interact. energy: -0.154 local terms energy: -195.731810 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -695.133295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.133295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.393050 (E_RNA) where: Base-Base interactions energy: -483.538 where: short stacking energy: -203.065 Base-Backbone interact. energy: -0.054 local terms energy: -211.800753 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -68.696 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -674.307714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.307714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.508345 (E_RNA) where: Base-Base interactions energy: -473.826 where: short stacking energy: -208.656 Base-Backbone interact. energy: -0.006 local terms energy: -200.676191 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -661.053579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.053579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.657717 (E_RNA) where: Base-Base interactions energy: -466.652 where: short stacking energy: -187.018 Base-Backbone interact. energy: -0.246 local terms energy: -194.759438 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -640.114247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.114247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.757140 (E_RNA) where: Base-Base interactions energy: -458.868 where: short stacking energy: -183.561 Base-Backbone interact. energy: -0.367 local terms energy: -181.522157 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -631.261777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.261777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.546470 (E_RNA) where: Base-Base interactions energy: -442.378 where: short stacking energy: -183.291 Base-Backbone interact. energy: -0.010 local terms energy: -189.157729 where: bonds (distance) C4'-P energy: -34.530 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -56.031 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -609.650229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.937039 (E_RNA) where: Base-Base interactions energy: -445.165 where: short stacking energy: -182.806 Base-Backbone interact. energy: -0.026 local terms energy: -164.746438 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -546.478899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.478899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997936 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -145.142 Base-Backbone interact. energy: -0.244 local terms energy: -154.820524 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -554.257553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.755197 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -160.632 Base-Backbone interact. energy: -1.481 local terms energy: -161.157788 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -703.333779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.333779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.459745 (E_RNA) where: Base-Base interactions energy: -491.400 where: short stacking energy: -213.700 Base-Backbone interact. energy: -0.580 local terms energy: -211.479121 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -35.841 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -67.386 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -698.714522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.714522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.844724 (E_RNA) where: Base-Base interactions energy: -491.338 where: short stacking energy: -202.630 Base-Backbone interact. energy: -0.148 local terms energy: -207.359145 where: bonds (distance) C4'-P energy: -37.566 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -65.892 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -694.730178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.730178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.954998 (E_RNA) where: Base-Base interactions energy: -483.361 where: short stacking energy: -214.269 Base-Backbone interact. energy: -0.684 local terms energy: -210.910043 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -29.882 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -670.563066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.563066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.065519 (E_RNA) where: Base-Base interactions energy: -473.794 where: short stacking energy: -196.216 Base-Backbone interact. energy: -0.024 local terms energy: -197.248059 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -648.474827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.474827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.883786 (E_RNA) where: Base-Base interactions energy: -452.648 where: short stacking energy: -192.309 Base-Backbone interact. energy: -0.205 local terms energy: -196.031112 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -59.456 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -649.339142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.339142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.561142 (E_RNA) where: Base-Base interactions energy: -465.813 where: short stacking energy: -185.214 Base-Backbone interact. energy: -0.160 local terms energy: -183.588002 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -39.330 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -624.522175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.522175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.954247 (E_RNA) where: Base-Base interactions energy: -445.607 where: short stacking energy: -181.085 Base-Backbone interact. energy: -0.249 local terms energy: -180.097834 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -57.568 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -618.794310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.794310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.243096 (E_RNA) where: Base-Base interactions energy: -444.358 where: short stacking energy: -174.957 Base-Backbone interact. energy: 1.390 local terms energy: -176.275396 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -562.532259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.532259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.772099 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.333 local terms energy: -173.888750 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -552.343399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.343399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.785745 (E_RNA) where: Base-Base interactions energy: -406.352 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.145 local terms energy: -146.288316 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -713.667740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.667740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.811857 (E_RNA) where: Base-Base interactions energy: -489.430 where: short stacking energy: -205.812 Base-Backbone interact. energy: -0.151 local terms energy: -224.230209 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -35.409 tors. eta vs tors. theta energy: -64.995 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -691.553890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.553890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.802553 (E_RNA) where: Base-Base interactions energy: -496.417 where: short stacking energy: -204.713 Base-Backbone interact. energy: -0.115 local terms energy: -195.270997 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -35.890 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -58.735 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -688.764387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.764387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.024555 (E_RNA) where: Base-Base interactions energy: -483.227 where: short stacking energy: -193.050 Base-Backbone interact. energy: -0.059 local terms energy: -206.738653 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -655.405700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.405700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.034327 (E_RNA) where: Base-Base interactions energy: -463.682 where: short stacking energy: -187.845 Base-Backbone interact. energy: -0.247 local terms energy: -192.104814 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -53.553 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -672.410063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.410063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.988763 (E_RNA) where: Base-Base interactions energy: -476.719 where: short stacking energy: -208.247 Base-Backbone interact. energy: -0.005 local terms energy: -196.264525 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -639.602161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.602161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.163039 (E_RNA) where: Base-Base interactions energy: -448.823 where: short stacking energy: -181.072 Base-Backbone interact. energy: -0.987 local terms energy: -190.353714 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -620.361702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.361702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.693669 (E_RNA) where: Base-Base interactions energy: -446.365 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.365 local terms energy: -173.963955 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -584.079895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.079895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.428681 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.193 local terms energy: -167.984626 where: bonds (distance) C4'-P energy: -38.289 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -36.397 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -566.098769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.098769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.682468 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -169.102 Base-Backbone interact. energy: -0.111 local terms energy: -157.697568 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -548.861620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.861620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564765 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.089 local terms energy: -158.535493 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -700.885360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.885360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.389346 (E_RNA) where: Base-Base interactions energy: -485.547 where: short stacking energy: -199.007 Base-Backbone interact. energy: -0.021 local terms energy: -215.820636 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -65.617 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -694.306125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.306125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.563799 (E_RNA) where: Base-Base interactions energy: -481.161 where: short stacking energy: -206.939 Base-Backbone interact. energy: -0.049 local terms energy: -213.354294 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -63.345 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -666.309957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.309957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.445770 (E_RNA) where: Base-Base interactions energy: -480.405 where: short stacking energy: -200.002 Base-Backbone interact. energy: -0.238 local terms energy: -185.803304 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -660.086387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.086387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.219292 (E_RNA) where: Base-Base interactions energy: -464.934 where: short stacking energy: -190.364 Base-Backbone interact. energy: -0.116 local terms energy: -195.168870 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -58.886 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -652.917659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.917659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.859654 (E_RNA) where: Base-Base interactions energy: -455.930 where: short stacking energy: -184.271 Base-Backbone interact. energy: -0.045 local terms energy: -197.884550 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -63.466 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -660.101605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.101605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.350919 (E_RNA) where: Base-Base interactions energy: -477.707 where: short stacking energy: -202.188 Base-Backbone interact. energy: -0.013 local terms energy: -182.631064 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -60.453 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -630.562457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.562457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.312181 (E_RNA) where: Base-Base interactions energy: -440.792 where: short stacking energy: -185.528 Base-Backbone interact. energy: -0.106 local terms energy: -190.414353 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -582.173727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.173727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.254662 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -169.520 Base-Backbone interact. energy: 4.846 local terms energy: -147.747510 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -563.656281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900780 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -151.083 Base-Backbone interact. energy: 2.350 local terms energy: -172.963311 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -560.453712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.453712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.152531 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.088 local terms energy: -150.343866 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -696.145139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.145139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.375420 (E_RNA) where: Base-Base interactions energy: -480.274 where: short stacking energy: -199.242 Base-Backbone interact. energy: -0.041 local terms energy: -216.061314 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -692.422312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.422312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.863564 (E_RNA) where: Base-Base interactions energy: -489.415 where: short stacking energy: -208.345 Base-Backbone interact. energy: -0.149 local terms energy: -203.299357 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -66.047 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -658.396369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.396369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.445985 (E_RNA) where: Base-Base interactions energy: -482.897 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.534 local terms energy: -176.014379 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -671.330993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.330993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.743839 (E_RNA) where: Base-Base interactions energy: -472.573 where: short stacking energy: -189.569 Base-Backbone interact. energy: -0.023 local terms energy: -199.148014 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -58.607 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -676.501951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.501951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.660820 (E_RNA) where: Base-Base interactions energy: -481.809 where: short stacking energy: -199.716 Base-Backbone interact. energy: -0.059 local terms energy: -194.792772 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -643.189385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.189385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.432622 (E_RNA) where: Base-Base interactions energy: -452.699 where: short stacking energy: -180.306 Base-Backbone interact. energy: -0.228 local terms energy: -190.505457 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -56.325 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -625.778059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.778059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.897397 (E_RNA) where: Base-Base interactions energy: -447.700 where: short stacking energy: -175.433 Base-Backbone interact. energy: 0.596 local terms energy: -178.793068 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -600.568710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576789 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -173.890 Base-Backbone interact. energy: -1.557 local terms energy: -179.574710 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -544.573793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.573793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.050923 (E_RNA) where: Base-Base interactions energy: -389.297 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.226 local terms energy: -155.527348 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -528.929644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.929644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.121468 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -147.660 Base-Backbone interact. energy: 0.438 local terms energy: -145.950420 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -695.175584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.175584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.524241 (E_RNA) where: Base-Base interactions energy: -486.884 where: short stacking energy: -187.863 Base-Backbone interact. energy: -0.832 local terms energy: -207.807962 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -59.292 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -692.614709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.614709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.717012 (E_RNA) where: Base-Base interactions energy: -484.915 where: short stacking energy: -206.137 Base-Backbone interact. energy: -0.035 local terms energy: -207.766730 where: bonds (distance) C4'-P energy: -32.463 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -59.720 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -660.438645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.438645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.745868 (E_RNA) where: Base-Base interactions energy: -466.261 where: short stacking energy: -185.683 Base-Backbone interact. energy: -0.497 local terms energy: -193.988383 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -37.210 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -56.765 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -675.122705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.122705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.377755 (E_RNA) where: Base-Base interactions energy: -473.836 where: short stacking energy: -198.726 Base-Backbone interact. energy: -0.081 local terms energy: -201.461001 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -64.471 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -683.278535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.278535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.039117 (E_RNA) where: Base-Base interactions energy: -478.325 where: short stacking energy: -207.082 Base-Backbone interact. energy: 0.043 local terms energy: -205.757238 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -63.449 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -628.238842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.238842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.993921 (E_RNA) where: Base-Base interactions energy: -440.891 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.131 local terms energy: -187.971740 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -622.511546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.511546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.086382 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -180.278 Base-Backbone interact. energy: -0.263 local terms energy: -182.546772 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -614.352618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.352618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.071971 (E_RNA) where: Base-Base interactions energy: -446.822 where: short stacking energy: -183.172 Base-Backbone interact. energy: -1.365 local terms energy: -166.884803 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -56.160 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -572.480614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751248 (E_RNA) where: Base-Base interactions energy: -411.296 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.583 local terms energy: -160.872137 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -593.976376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.255103 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.673 local terms energy: -176.301616 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -54.358 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -715.993761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.993761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.069494 (E_RNA) where: Base-Base interactions energy: -505.615 where: short stacking energy: -204.509 Base-Backbone interact. energy: 1.310 local terms energy: -211.765130 where: bonds (distance) C4'-P energy: -38.286 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -63.108 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -702.836714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.836714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.000660 (E_RNA) where: Base-Base interactions energy: -489.004 where: short stacking energy: -208.812 Base-Backbone interact. energy: -0.602 local terms energy: -213.394749 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -670.737433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.737433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.786618 (E_RNA) where: Base-Base interactions energy: -467.041 where: short stacking energy: -195.666 Base-Backbone interact. energy: 0.223 local terms energy: -204.968371 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -58.525 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -669.735853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.735853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.916032 (E_RNA) where: Base-Base interactions energy: -474.327 where: short stacking energy: -184.191 Base-Backbone interact. energy: -0.309 local terms energy: -195.280760 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -56.707 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -644.158916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.158916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.465036 (E_RNA) where: Base-Base interactions energy: -454.908 where: short stacking energy: -183.799 Base-Backbone interact. energy: -0.891 local terms energy: -188.665804 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -58.939 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -629.006367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.006367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.130301 (E_RNA) where: Base-Base interactions energy: -434.569 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.628 local terms energy: -193.933764 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -613.580575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.580575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.915251 (E_RNA) where: Base-Base interactions energy: -443.414 where: short stacking energy: -174.707 Base-Backbone interact. energy: -0.072 local terms energy: -170.429021 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -588.034673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.034673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.762448 (E_RNA) where: Base-Base interactions energy: -421.923 where: short stacking energy: -183.348 Base-Backbone interact. energy: -0.156 local terms energy: -167.682899 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -596.166443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.166443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970786 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -165.567 Base-Backbone interact. energy: -0.439 local terms energy: -186.279274 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -34.988 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -574.487527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.487527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.230726 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.249 local terms energy: -164.009963 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -708.498314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.498314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.825533 (E_RNA) where: Base-Base interactions energy: -485.711 where: short stacking energy: -206.948 Base-Backbone interact. energy: -0.174 local terms energy: -222.940406 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -695.045989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.045989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.362006 (E_RNA) where: Base-Base interactions energy: -483.040 where: short stacking energy: -205.207 Base-Backbone interact. energy: -0.281 local terms energy: -212.040851 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -676.189306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.189306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.535967 (E_RNA) where: Base-Base interactions energy: -475.046 where: short stacking energy: -192.095 Base-Backbone interact. energy: -0.124 local terms energy: -201.366673 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -666.070266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.070266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.199057 (E_RNA) where: Base-Base interactions energy: -482.511 where: short stacking energy: -184.639 Base-Backbone interact. energy: -0.162 local terms energy: -183.526491 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -649.386422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.386422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.875421 (E_RNA) where: Base-Base interactions energy: -455.787 where: short stacking energy: -184.822 Base-Backbone interact. energy: 0.082 local terms energy: -194.170712 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -644.724424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.724424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.907454 (E_RNA) where: Base-Base interactions energy: -461.378 where: short stacking energy: -175.413 Base-Backbone interact. energy: 0.363 local terms energy: -183.892863 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -56.111 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -623.132025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.132025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.524297 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -178.073 Base-Backbone interact. energy: -0.261 local terms energy: -180.234973 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -53.665 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -593.640152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.640152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.129106 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -178.153 Base-Backbone interact. energy: -0.316 local terms energy: -163.340608 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -578.568997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.568997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.317636 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.056 local terms energy: -173.457500 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -590.417175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.014878 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.395 local terms energy: -173.743028 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -715.073624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.073624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.405203 (E_RNA) where: Base-Base interactions energy: -490.199 where: short stacking energy: -196.918 Base-Backbone interact. energy: -0.390 local terms energy: -224.815678 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -692.362289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.362289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.471389 (E_RNA) where: Base-Base interactions energy: -481.434 where: short stacking energy: -206.061 Base-Backbone interact. energy: -0.024 local terms energy: -211.013792 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -61.795 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -672.914162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.914162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.196658 (E_RNA) where: Base-Base interactions energy: -468.421 where: short stacking energy: -190.189 Base-Backbone interact. energy: -0.083 local terms energy: -204.692351 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -36.109 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -57.539 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -672.730838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.730838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.241710 (E_RNA) where: Base-Base interactions energy: -478.379 where: short stacking energy: -187.172 Base-Backbone interact. energy: -0.115 local terms energy: -194.747542 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -649.979487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.979487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.098498 (E_RNA) where: Base-Base interactions energy: -444.601 where: short stacking energy: -186.773 Base-Backbone interact. energy: -0.063 local terms energy: -205.434315 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -58.629 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -618.658507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.658507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.291987 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -180.502 Base-Backbone interact. energy: -1.486 local terms energy: -180.150722 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -627.836822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.836822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.123881 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -171.656 Base-Backbone interact. energy: 0.999 local terms energy: -185.940976 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -611.446799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.446799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.992105 (E_RNA) where: Base-Base interactions energy: -434.504 where: short stacking energy: -181.335 Base-Backbone interact. energy: -0.350 local terms energy: -177.138184 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -566.594711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.594711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.258741 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -162.675 Base-Backbone interact. energy: -0.217 local terms energy: -153.864675 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -48.263 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -595.216167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162117 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.367 local terms energy: -173.305944 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -716.790380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.790380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.926406 (E_RNA) where: Base-Base interactions energy: -500.208 where: short stacking energy: -205.889 Base-Backbone interact. energy: -0.671 local terms energy: -216.047267 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -62.925 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -703.833662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.833662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.054692 (E_RNA) where: Base-Base interactions energy: -491.602 where: short stacking energy: -202.060 Base-Backbone interact. energy: -0.012 local terms energy: -212.441630 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -675.952268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.952268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.514933 (E_RNA) where: Base-Base interactions energy: -482.949 where: short stacking energy: -191.951 Base-Backbone interact. energy: -0.051 local terms energy: -193.515469 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -39.297 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -58.375 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -652.044544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.044544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.236438 (E_RNA) where: Base-Base interactions energy: -458.851 where: short stacking energy: -181.467 Base-Backbone interact. energy: -0.301 local terms energy: -193.084306 where: bonds (distance) C4'-P energy: -32.793 bonds (distance) P-C4' energy: -34.867 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -53.257 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -661.417469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.417469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.680345 (E_RNA) where: Base-Base interactions energy: -468.852 where: short stacking energy: -199.747 Base-Backbone interact. energy: -0.037 local terms energy: -192.791157 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -40.803 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -60.093 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -611.323186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.323186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.516316 (E_RNA) where: Base-Base interactions energy: -428.076 where: short stacking energy: -179.706 Base-Backbone interact. energy: -0.485 local terms energy: -182.955771 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -56.009 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -619.204421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.204421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.687730 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -176.579 Base-Backbone interact. energy: -0.229 local terms energy: -186.748472 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -603.640125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.640125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.930776 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.520 local terms energy: -179.339219 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -569.608881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.608881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800056 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.148 local terms energy: -166.097481 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -580.775934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.775934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.306945 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.606 local terms energy: -165.547462 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -710.463843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.463843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.763962 (E_RNA) where: Base-Base interactions energy: -492.174 where: short stacking energy: -212.781 Base-Backbone interact. energy: -0.119 local terms energy: -218.471246 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -66.904 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -689.955288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.955288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.375015 (E_RNA) where: Base-Base interactions energy: -475.972 where: short stacking energy: -204.536 Base-Backbone interact. energy: -0.002 local terms energy: -214.401467 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -38.722 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -64.775 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -674.262646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.262646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.514514 (E_RNA) where: Base-Base interactions energy: -465.513 where: short stacking energy: -200.370 Base-Backbone interact. energy: -0.385 local terms energy: -208.616737 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -35.301 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -63.826 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -680.712025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.712025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.858881 (E_RNA) where: Base-Base interactions energy: -471.000 where: short stacking energy: -200.463 Base-Backbone interact. energy: -1.243 local terms energy: -208.615152 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -635.216021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.216021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.875487 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -171.522 Base-Backbone interact. energy: 0.428 local terms energy: -192.603281 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -609.011637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.011637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.268106 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -178.826 Base-Backbone interact. energy: -0.236 local terms energy: -172.377197 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -589.037296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.037296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.905839 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.597 local terms energy: -169.936787 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -569.385477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.385477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.595804 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -149.077 Base-Backbone interact. energy: -0.687 local terms energy: -163.282311 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -42.025 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -567.871419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230035 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -156.808 Base-Backbone interact. energy: 0.089 local terms energy: -174.886417 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -42.313 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -596.242284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.242284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.559600 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -176.648 Base-Backbone interact. energy: -0.078 local terms energy: -162.047786 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -56.388 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -711.180572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.180572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.588009 (E_RNA) where: Base-Base interactions energy: -498.645 where: short stacking energy: -207.700 Base-Backbone interact. energy: -1.184 local terms energy: -211.758869 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -690.471495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.471495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.840447 (E_RNA) where: Base-Base interactions energy: -479.787 where: short stacking energy: -193.059 Base-Backbone interact. energy: -0.462 local terms energy: -210.591563 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -667.331964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.331964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.647353 (E_RNA) where: Base-Base interactions energy: -460.016 where: short stacking energy: -193.402 Base-Backbone interact. energy: -0.031 local terms energy: -207.600210 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -61.880 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -669.708513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.708513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.931383 (E_RNA) where: Base-Base interactions energy: -472.585 where: short stacking energy: -191.708 Base-Backbone interact. energy: -0.091 local terms energy: -197.255990 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -56.394 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -648.502367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.502367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.687172 (E_RNA) where: Base-Base interactions energy: -467.421 where: short stacking energy: -187.217 Base-Backbone interact. energy: -0.617 local terms energy: -180.649102 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -612.352279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.352279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.403335 (E_RNA) where: Base-Base interactions energy: -422.369 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.078 local terms energy: -190.956614 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -596.230240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.230240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.963503 (E_RNA) where: Base-Base interactions energy: -416.423 where: short stacking energy: -165.915 Base-Backbone interact. energy: 0.344 local terms energy: -180.884979 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -588.475982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.871636 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -164.150 Base-Backbone interact. energy: 1.096 local terms energy: -170.735971 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -590.843343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.843343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.477216 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.122 local terms energy: -178.473895 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -556.912192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.912192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072794 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.890 local terms energy: -166.947118 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -712.011950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.011950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.172546 (E_RNA) where: Base-Base interactions energy: -489.630 where: short stacking energy: -208.007 Base-Backbone interact. energy: -1.267 local terms energy: -221.275498 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -64.298 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -706.930178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.930178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.602972 (E_RNA) where: Base-Base interactions energy: -493.004 where: short stacking energy: -197.273 Base-Backbone interact. energy: -0.007 local terms energy: -214.592270 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -29.107 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -675.018205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.018205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.234334 (E_RNA) where: Base-Base interactions energy: -468.240 where: short stacking energy: -199.462 Base-Backbone interact. energy: -0.648 local terms energy: -206.346370 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -57.823 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -668.941162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.941162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.515955 (E_RNA) where: Base-Base interactions energy: -477.097 where: short stacking energy: -184.565 Base-Backbone interact. energy: -0.013 local terms energy: -192.406067 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -641.946442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.946442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.344877 (E_RNA) where: Base-Base interactions energy: -452.618 where: short stacking energy: -186.944 Base-Backbone interact. energy: 0.820 local terms energy: -190.546992 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -612.261255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.261255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.879973 (E_RNA) where: Base-Base interactions energy: -439.309 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.262 local terms energy: -173.309011 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -37.624 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -605.216946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.216946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.522089 (E_RNA) where: Base-Base interactions energy: -439.040 where: short stacking energy: -163.870 Base-Backbone interact. energy: 1.014 local terms energy: -167.496562 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -599.795664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.795664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.450491 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.219 local terms energy: -180.402475 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -52.310 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -594.453097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993761 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.983 local terms energy: -170.790958 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -534.002077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.002077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.285549 (E_RNA) where: Base-Base interactions energy: -385.803 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.428 local terms energy: -148.055137 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -706.010640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.010640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.398156 (E_RNA) where: Base-Base interactions energy: -509.869 where: short stacking energy: -208.458 Base-Backbone interact. energy: -0.162 local terms energy: -196.367007 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -37.532 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -64.595 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -707.591456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.591456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.006749 (E_RNA) where: Base-Base interactions energy: -502.687 where: short stacking energy: -207.271 Base-Backbone interact. energy: -0.013 local terms energy: -205.307403 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -65.480 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -671.075506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.075506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.228887 (E_RNA) where: Base-Base interactions energy: -458.577 where: short stacking energy: -198.995 Base-Backbone interact. energy: -0.379 local terms energy: -212.272107 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -37.107 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -662.161274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.161274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.042114 (E_RNA) where: Base-Base interactions energy: -467.385 where: short stacking energy: -190.827 Base-Backbone interact. energy: -0.259 local terms energy: -195.397792 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -639.589268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.589268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.832685 (E_RNA) where: Base-Base interactions energy: -444.376 where: short stacking energy: -176.273 Base-Backbone interact. energy: -0.138 local terms energy: -195.317765 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -653.719116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.719116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.344378 (E_RNA) where: Base-Base interactions energy: -454.699 where: short stacking energy: -188.496 Base-Backbone interact. energy: -0.336 local terms energy: -199.309834 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -606.463747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.463747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.018471 (E_RNA) where: Base-Base interactions energy: -431.588 where: short stacking energy: -182.935 Base-Backbone interact. energy: -0.182 local terms energy: -175.248234 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -41.582 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -54.356 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -607.057984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.057984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557616 (E_RNA) where: Base-Base interactions energy: -443.672 where: short stacking energy: -196.842 Base-Backbone interact. energy: -1.155 local terms energy: -162.730229 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -566.063075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.063075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.249009 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -151.848 Base-Backbone interact. energy: 3.638 local terms energy: -155.363267 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -548.492444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.819391 (E_RNA) where: Base-Base interactions energy: -393.878 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.153 local terms energy: -154.788076 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -698.937751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.937751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.459990 (E_RNA) where: Base-Base interactions energy: -485.824 where: short stacking energy: -201.378 Base-Backbone interact. energy: -0.057 local terms energy: -213.579343 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -30.568 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -691.559522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.559522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.661226 (E_RNA) where: Base-Base interactions energy: -485.962 where: short stacking energy: -197.539 Base-Backbone interact. energy: -0.238 local terms energy: -205.460776 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -61.046 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -662.155088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.155088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.270729 (E_RNA) where: Base-Base interactions energy: -460.332 where: short stacking energy: -189.855 Base-Backbone interact. energy: -0.020 local terms energy: -201.919180 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -651.920355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.920355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.125124 (E_RNA) where: Base-Base interactions energy: -457.065 where: short stacking energy: -184.307 Base-Backbone interact. energy: -0.107 local terms energy: -194.953183 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -43.534 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -57.970 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -657.981780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.981780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.482914 (E_RNA) where: Base-Base interactions energy: -461.481 where: short stacking energy: -193.324 Base-Backbone interact. energy: -0.040 local terms energy: -196.961369 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -61.543 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -621.183402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.183402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.329804 (E_RNA) where: Base-Base interactions energy: -440.351 where: short stacking energy: -174.853 Base-Backbone interact. energy: -0.232 local terms energy: -180.746662 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -606.275445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.275445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.528815 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -175.433 Base-Backbone interact. energy: -0.195 local terms energy: -178.625303 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -57.586 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -591.156458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.739535 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -169.698 Base-Backbone interact. energy: 0.205 local terms energy: -154.083455 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -592.658910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313747 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -175.517 Base-Backbone interact. energy: -0.021 local terms energy: -175.743282 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -54.209 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -529.265691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.265691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.750766 (E_RNA) where: Base-Base interactions energy: -374.597 where: short stacking energy: -145.756 Base-Backbone interact. energy: -1.868 local terms energy: -153.285987 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -714.523574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.523574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.874602 (E_RNA) where: Base-Base interactions energy: -499.669 where: short stacking energy: -205.009 Base-Backbone interact. energy: -1.542 local terms energy: -213.663476 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -65.434 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -697.323354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.323354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.334119 (E_RNA) where: Base-Base interactions energy: -490.105 where: short stacking energy: -206.484 Base-Backbone interact. energy: -0.864 local terms energy: -207.365199 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -32.617 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -687.031735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.031735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.607741 (E_RNA) where: Base-Base interactions energy: -482.557 where: short stacking energy: -189.748 Base-Backbone interact. energy: -0.383 local terms energy: -204.667344 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -57.899 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -663.226859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.226859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.862778 (E_RNA) where: Base-Base interactions energy: -489.543 where: short stacking energy: -199.737 Base-Backbone interact. energy: -0.329 local terms energy: -173.990129 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -62.636 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -658.943451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.943451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.171928 (E_RNA) where: Base-Base interactions energy: -473.461 where: short stacking energy: -202.940 Base-Backbone interact. energy: -0.226 local terms energy: -185.485269 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -630.678128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.678128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.221057 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -175.482 Base-Backbone interact. energy: -0.040 local terms energy: -191.451401 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -56.548 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -637.331932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.331932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.198726 (E_RNA) where: Base-Base interactions energy: -461.901 where: short stacking energy: -185.366 Base-Backbone interact. energy: -0.789 local terms energy: -175.508118 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -592.499336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792756 (E_RNA) where: Base-Base interactions energy: -419.984 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.585 local terms energy: -172.223330 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -53.676 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -591.812673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.812673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.019192 (E_RNA) where: Base-Base interactions energy: -417.768 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.123 local terms energy: -174.128658 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -544.902443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.902443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754970 (E_RNA) where: Base-Base interactions energy: -377.298 where: short stacking energy: -147.599 Base-Backbone interact. energy: -1.314 local terms energy: -167.142171 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -36.982 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -702.188142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.188142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.410641 (E_RNA) where: Base-Base interactions energy: -490.800 where: short stacking energy: -204.369 Base-Backbone interact. energy: -0.270 local terms energy: -211.340524 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -689.401330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.401330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.757333 (E_RNA) where: Base-Base interactions energy: -497.945 where: short stacking energy: -203.521 Base-Backbone interact. energy: -0.090 local terms energy: -191.722825 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -695.991407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.991407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.327724 (E_RNA) where: Base-Base interactions energy: -491.731 where: short stacking energy: -213.522 Base-Backbone interact. energy: -0.712 local terms energy: -203.884688 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -64.050 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -673.384756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.384756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.130915 (E_RNA) where: Base-Base interactions energy: -473.667 where: short stacking energy: -201.656 Base-Backbone interact. energy: -0.022 local terms energy: -200.442234 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -64.253 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -650.865066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.865066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.938318 (E_RNA) where: Base-Base interactions energy: -454.717 where: short stacking energy: -189.510 Base-Backbone interact. energy: -0.507 local terms energy: -195.713911 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -56.788 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -656.113433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.113433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.684242 (E_RNA) where: Base-Base interactions energy: -456.792 where: short stacking energy: -183.051 Base-Backbone interact. energy: -0.019 local terms energy: -199.872598 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -612.483173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.483173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.348411 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -180.034 Base-Backbone interact. energy: 0.577 local terms energy: -170.134807 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -612.644090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.644090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.901684 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -184.422 Base-Backbone interact. energy: 0.495 local terms energy: -170.666244 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -606.209850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.209850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.362920 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.319 local terms energy: -174.901613 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -56.271 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -535.765721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.765721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.848806 (E_RNA) where: Base-Base interactions energy: -377.890 where: short stacking energy: -152.019 Base-Backbone interact. energy: -0.756 local terms energy: -158.202382 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -37.264 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -706.411156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.411156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.821510 (E_RNA) where: Base-Base interactions energy: -486.423 where: short stacking energy: -204.199 Base-Backbone interact. energy: -0.009 local terms energy: -221.389667 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -64.292 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -686.480260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.480260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.484828 (E_RNA) where: Base-Base interactions energy: -481.395 where: short stacking energy: -193.483 Base-Backbone interact. energy: -0.107 local terms energy: -205.982550 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -684.874972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.874972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.261179 (E_RNA) where: Base-Base interactions energy: -487.262 where: short stacking energy: -202.487 Base-Backbone interact. energy: -0.102 local terms energy: -197.896570 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -63.480 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -671.442832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.442832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.764145 (E_RNA) where: Base-Base interactions energy: -478.206 where: short stacking energy: -186.117 Base-Backbone interact. energy: -0.245 local terms energy: -193.314140 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -60.188 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -631.368000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.368000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.541649 (E_RNA) where: Base-Base interactions energy: -445.180 where: short stacking energy: -181.487 Base-Backbone interact. energy: -0.758 local terms energy: -185.603640 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -56.571 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -650.306449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.306449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.833732 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -177.547 Base-Backbone interact. energy: -0.005 local terms energy: -210.350392 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -63.058 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -627.785436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.785436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.991912 (E_RNA) where: Base-Base interactions energy: -437.441 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.084 local terms energy: -190.467194 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -59.622 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -590.040860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.848780 (E_RNA) where: Base-Base interactions energy: -414.124 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.370 local terms energy: -176.354918 where: bonds (distance) C4'-P energy: -37.474 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -597.119312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.119312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.848944 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -183.508 Base-Backbone interact. energy: -0.042 local terms energy: -181.879559 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -54.269 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -541.956674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.956674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.515125 (E_RNA) where: Base-Base interactions energy: -381.089 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.132 local terms energy: -161.294073 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -710.730678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.730678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.063662 (E_RNA) where: Base-Base interactions energy: -495.938 where: short stacking energy: -208.107 Base-Backbone interact. energy: -0.009 local terms energy: -215.116150 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -67.107 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -695.137183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.137183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.363435 (E_RNA) where: Base-Base interactions energy: -479.848 where: short stacking energy: -197.488 Base-Backbone interact. energy: -1.383 local terms energy: -214.132779 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -63.378 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -682.042961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.042961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.180878 (E_RNA) where: Base-Base interactions energy: -479.972 where: short stacking energy: -208.246 Base-Backbone interact. energy: -0.125 local terms energy: -202.083466 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -63.531 Dist. restrs. and SS energy: 0.138 (S_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: 471 Temperature: 1.050000 Total energy: -669.655096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.655096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.816785 (E_RNA) where: Base-Base interactions energy: -473.422 where: short stacking energy: -205.042 Base-Backbone interact. energy: 0.491 local terms energy: -196.885282 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -646.581179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.581179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.678847 (E_RNA) where: Base-Base interactions energy: -473.103 where: short stacking energy: -205.089 Base-Backbone interact. energy: -0.082 local terms energy: -175.494001 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -62.055 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -659.854136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.854136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.247719 (E_RNA) where: Base-Base interactions energy: -467.102 where: short stacking energy: -197.465 Base-Backbone interact. energy: -0.071 local terms energy: -193.074880 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -606.418890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.418890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.765882 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.353 local terms energy: -183.619520 where: bonds (distance) C4'-P energy: -35.928 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -598.260684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.260684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629620 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.830 local terms energy: -170.602996 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -38.308 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -52.058 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -610.406812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.406812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667743 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -178.128 Base-Backbone interact. energy: -0.745 local terms energy: -178.017854 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -57.517 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -555.818590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.818590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123444 (E_RNA) where: Base-Base interactions energy: -392.516 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.199 local terms energy: -163.407698 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -715.024109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.024109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.189766 (E_RNA) where: Base-Base interactions energy: -493.424 where: short stacking energy: -221.759 Base-Backbone interact. energy: -0.075 local terms energy: -221.689994 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -47.855 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -67.103 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -697.629830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.629830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.089403 (E_RNA) where: Base-Base interactions energy: -491.529 where: short stacking energy: -206.491 Base-Backbone interact. energy: 0.965 local terms energy: -207.525083 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -62.990 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -681.666176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.666176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.804182 (E_RNA) where: Base-Base interactions energy: -480.717 where: short stacking energy: -208.199 Base-Backbone interact. energy: -0.075 local terms energy: -201.012962 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 0.138 (S_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: 472 Temperature: 1.050000 Total energy: -665.928661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.928661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.635121 (E_RNA) where: Base-Base interactions energy: -473.205 where: short stacking energy: -195.185 Base-Backbone interact. energy: -0.013 local terms energy: -194.416755 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -58.665 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -650.724060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.724060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.136319 (E_RNA) where: Base-Base interactions energy: -452.386 where: short stacking energy: -174.706 Base-Backbone interact. energy: -0.125 local terms energy: -198.626020 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -38.931 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -60.469 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -649.356578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.356578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.537622 (E_RNA) where: Base-Base interactions energy: -454.000 where: short stacking energy: -189.344 Base-Backbone interact. energy: -0.139 local terms energy: -196.398488 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -619.244452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.244452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.633743 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -168.100 Base-Backbone interact. energy: 0.737 local terms energy: -183.234353 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -52.939 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -613.628213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.628213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.036051 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -188.545 Base-Backbone interact. energy: -0.299 local terms energy: -174.525805 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -59.712 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -593.311692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.311692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974096 (E_RNA) where: Base-Base interactions energy: -425.497 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.305 local terms energy: -168.171324 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -539.120072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.120072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.951029 (E_RNA) where: Base-Base interactions energy: -393.517 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.373 local terms energy: -146.061224 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -703.681658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.681658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.114350 (E_RNA) where: Base-Base interactions energy: -487.243 where: short stacking energy: -211.331 Base-Backbone interact. energy: 1.003 local terms energy: -217.874441 where: bonds (distance) C4'-P energy: -37.640 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -65.924 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -701.293763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.293763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.369864 (E_RNA) where: Base-Base interactions energy: -497.454 where: short stacking energy: -197.908 Base-Backbone interact. energy: -0.111 local terms energy: -203.804543 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -61.709 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -698.070175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.070175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.502774 (E_RNA) where: Base-Base interactions energy: -484.145 where: short stacking energy: -213.041 Base-Backbone interact. energy: 1.099 local terms energy: -215.456553 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -39.431 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -663.453160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.453160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.715482 (E_RNA) where: Base-Base interactions energy: -465.865 where: short stacking energy: -187.906 Base-Backbone interact. energy: -0.064 local terms energy: -197.785886 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -644.922942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.922942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.683225 (E_RNA) where: Base-Base interactions energy: -469.263 where: short stacking energy: -197.158 Base-Backbone interact. energy: -0.255 local terms energy: -176.165188 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -58.464 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -640.694803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.694803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.539511 (E_RNA) where: Base-Base interactions energy: -460.261 where: short stacking energy: -198.156 Base-Backbone interact. energy: -0.484 local terms energy: -180.794469 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -58.764 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -628.462180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.462180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.775898 (E_RNA) where: Base-Base interactions energy: -439.934 where: short stacking energy: -184.313 Base-Backbone interact. energy: -0.101 local terms energy: -188.740446 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -57.333 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -601.697515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.697515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.347288 (E_RNA) where: Base-Base interactions energy: -421.372 where: short stacking energy: -177.764 Base-Backbone interact. energy: -0.834 local terms energy: -180.141618 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -57.466 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -598.786854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.786854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.904207 (E_RNA) where: Base-Base interactions energy: -426.034 where: short stacking energy: -178.398 Base-Backbone interact. energy: 3.581 local terms energy: -176.451313 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -558.021892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.021892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.715327 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.739 local terms energy: -156.685437 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -706.294872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.294872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.332632 (E_RNA) where: Base-Base interactions energy: -489.826 where: short stacking energy: -204.997 Base-Backbone interact. energy: -0.037 local terms energy: -216.469766 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -39.856 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -697.970421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.970421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.220199 (E_RNA) where: Base-Base interactions energy: -491.650 where: short stacking energy: -205.344 Base-Backbone interact. energy: -0.062 local terms energy: -206.507604 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -677.494207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.494207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.148095 (E_RNA) where: Base-Base interactions energy: -476.197 where: short stacking energy: -188.216 Base-Backbone interact. energy: -0.260 local terms energy: -201.690678 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -667.856337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.856337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.937772 (E_RNA) where: Base-Base interactions energy: -467.748 where: short stacking energy: -196.216 Base-Backbone interact. energy: -0.062 local terms energy: -200.127930 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -662.259942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.259942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.084064 (E_RNA) where: Base-Base interactions energy: -474.715 where: short stacking energy: -201.046 Base-Backbone interact. energy: -0.015 local terms energy: -188.353616 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -60.532 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -646.343886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.343886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.789232 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -186.495 Base-Backbone interact. energy: -0.154 local terms energy: -201.978808 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -60.907 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -614.021527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.021527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.220994 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -178.206 Base-Backbone interact. energy: -0.111 local terms energy: -173.122010 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -54.226 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -623.973642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.973642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.547707 (E_RNA) where: Base-Base interactions energy: -426.870 where: short stacking energy: -182.426 Base-Backbone interact. energy: -0.234 local terms energy: -197.444403 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -58.820 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -570.823215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.823215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291333 (E_RNA) where: Base-Base interactions energy: -412.753 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.397 local terms energy: -158.140889 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -554.125911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.125911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.028056 (E_RNA) where: Base-Base interactions energy: -405.142 where: short stacking energy: -160.939 Base-Backbone interact. energy: -0.448 local terms energy: -149.437943 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -715.095994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.095994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.389087 (E_RNA) where: Base-Base interactions energy: -496.109 where: short stacking energy: -209.644 Base-Backbone interact. energy: -0.037 local terms energy: -219.242653 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -64.926 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -690.037209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.037209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.180683 (E_RNA) where: Base-Base interactions energy: -485.936 where: short stacking energy: -199.912 Base-Backbone interact. energy: -3.241 local terms energy: -201.004400 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -690.912540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.912540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.285476 (E_RNA) where: Base-Base interactions energy: -473.921 where: short stacking energy: -194.454 Base-Backbone interact. energy: -0.281 local terms energy: -217.083425 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -63.025 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -673.108288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.108288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.602776 (E_RNA) where: Base-Base interactions energy: -477.210 where: short stacking energy: -201.039 Base-Backbone interact. energy: -1.526 local terms energy: -194.866238 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -65.583 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -668.648106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.648106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.009731 (E_RNA) where: Base-Base interactions energy: -462.877 where: short stacking energy: -183.257 Base-Backbone interact. energy: -0.999 local terms energy: -205.133608 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -57.520 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -652.970154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.970154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.258554 (E_RNA) where: Base-Base interactions energy: -469.334 where: short stacking energy: -195.993 Base-Backbone interact. energy: -0.122 local terms energy: -183.801939 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -644.230484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.230484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.461498 (E_RNA) where: Base-Base interactions energy: -452.998 where: short stacking energy: -187.547 Base-Backbone interact. energy: -0.059 local terms energy: -191.404601 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -612.428294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.428294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.533510 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -169.500 Base-Backbone interact. energy: -0.120 local terms energy: -177.891605 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -534.072016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.072016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.179450 (E_RNA) where: Base-Base interactions energy: -392.469 where: short stacking energy: -152.614 Base-Backbone interact. energy: 0.254 local terms energy: -141.964459 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -573.847835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.847835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.836232 (E_RNA) where: Base-Base interactions energy: -416.677 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.084 local terms energy: -158.075153 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -55.145 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -706.906891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.906891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.164865 (E_RNA) where: Base-Base interactions energy: -501.035 where: short stacking energy: -207.072 Base-Backbone interact. energy: -0.683 local terms energy: -205.447229 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -707.039307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.039307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.135691 (E_RNA) where: Base-Base interactions energy: -502.559 where: short stacking energy: -192.820 Base-Backbone interact. energy: -0.676 local terms energy: -204.900214 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -64.878 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -682.068838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.068838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.404175 (E_RNA) where: Base-Base interactions energy: -477.750 where: short stacking energy: -193.550 Base-Backbone interact. energy: -0.100 local terms energy: -204.553525 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -39.985 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -62.779 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -662.018086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.018086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.333895 (E_RNA) where: Base-Base interactions energy: -470.365 where: short stacking energy: -190.676 Base-Backbone interact. energy: -0.022 local terms energy: -192.946939 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -61.602 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -654.268433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.268433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.249021 (E_RNA) where: Base-Base interactions energy: -451.696 where: short stacking energy: -188.232 Base-Backbone interact. energy: -0.018 local terms energy: -203.535183 where: bonds (distance) C4'-P energy: -36.519 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -64.380 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -648.789352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.789352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.076427 (E_RNA) where: Base-Base interactions energy: -454.579 where: short stacking energy: -182.018 Base-Backbone interact. energy: -0.175 local terms energy: -194.322829 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -630.045496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.045496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.512788 (E_RNA) where: Base-Base interactions energy: -445.933 where: short stacking energy: -185.085 Base-Backbone interact. energy: -0.343 local terms energy: -184.236994 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -607.478537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.478537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.895958 (E_RNA) where: Base-Base interactions energy: -446.813 where: short stacking energy: -169.353 Base-Backbone interact. energy: -0.203 local terms energy: -160.880380 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -583.101082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.101082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.095051 (E_RNA) where: Base-Base interactions energy: -401.597 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.174 local terms energy: -182.324572 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -35.161 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -537.429486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.429486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.927698 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.866 local terms energy: -148.207353 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -703.406044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.406044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.638802 (E_RNA) where: Base-Base interactions energy: -502.400 where: short stacking energy: -203.207 Base-Backbone interact. energy: -0.037 local terms energy: -201.201818 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -57.757 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -694.710498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.710498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.769945 (E_RNA) where: Base-Base interactions energy: -483.649 where: short stacking energy: -201.549 Base-Backbone interact. energy: -0.480 local terms energy: -211.640928 where: bonds (distance) C4'-P energy: -37.682 bonds (distance) P-C4' energy: -39.105 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -59.274 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -664.298033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.298033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.058805 (E_RNA) where: Base-Base interactions energy: -469.474 where: short stacking energy: -190.146 Base-Backbone interact. energy: -0.224 local terms energy: -195.361098 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -655.601260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.601260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.782931 (E_RNA) where: Base-Base interactions energy: -463.616 where: short stacking energy: -192.623 Base-Backbone interact. energy: -0.734 local terms energy: -191.432836 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -60.712 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -660.587050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.587050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.700857 (E_RNA) where: Base-Base interactions energy: -463.059 where: short stacking energy: -192.534 Base-Backbone interact. energy: -0.019 local terms energy: -198.622637 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -636.165212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.165212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.634656 (E_RNA) where: Base-Base interactions energy: -438.077 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.274 local terms energy: -198.282902 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -637.716082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.716082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.135189 (E_RNA) where: Base-Base interactions energy: -447.720 where: short stacking energy: -181.616 Base-Backbone interact. energy: -0.617 local terms energy: -189.798259 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -59.362 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -600.176752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.176752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.588527 (E_RNA) where: Base-Base interactions energy: -437.028 where: short stacking energy: -170.466 Base-Backbone interact. energy: -0.352 local terms energy: -163.208402 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -601.775856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180719 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.199 local terms energy: -172.332926 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -553.107035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.107035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740586 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -160.642 Base-Backbone interact. energy: 0.194 local terms energy: -157.861681 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -698.857922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.857922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.891771 (E_RNA) where: Base-Base interactions energy: -489.729 where: short stacking energy: -203.022 Base-Backbone interact. energy: -0.049 local terms energy: -209.113042 where: bonds (distance) C4'-P energy: -39.191 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -62.512 Dist. restrs. and SS energy: 0.034 (S_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: 478 Temperature: 0.950000 Total energy: -701.776516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.776516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.994220 (E_RNA) where: Base-Base interactions energy: -493.091 where: short stacking energy: -198.713 Base-Backbone interact. energy: -0.009 local terms energy: -208.893969 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -672.519972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.519972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.562889 (E_RNA) where: Base-Base interactions energy: -476.624 where: short stacking energy: -200.011 Base-Backbone interact. energy: -0.739 local terms energy: -196.199683 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -655.495051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.495051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.652799 (E_RNA) where: Base-Base interactions energy: -449.336 where: short stacking energy: -184.402 Base-Backbone interact. energy: -0.074 local terms energy: -206.242590 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -57.205 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -656.275969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.275969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.764208 (E_RNA) where: Base-Base interactions energy: -456.697 where: short stacking energy: -191.215 Base-Backbone interact. energy: 0.316 local terms energy: -200.383734 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -57.905 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -640.117854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.117854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.344162 (E_RNA) where: Base-Base interactions energy: -455.172 where: short stacking energy: -183.692 Base-Backbone interact. energy: -0.134 local terms energy: -186.038826 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -628.436401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.436401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.816268 (E_RNA) where: Base-Base interactions energy: -453.353 where: short stacking energy: -191.304 Base-Backbone interact. energy: -1.105 local terms energy: -174.358365 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -55.298 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -610.824275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.824275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.170674 (E_RNA) where: Base-Base interactions energy: -450.212 where: short stacking energy: -183.127 Base-Backbone interact. energy: -0.500 local terms energy: -160.458510 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -599.912594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.758941 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -174.686 Base-Backbone interact. energy: 0.400 local terms energy: -170.955383 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -54.406 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -535.946602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.946602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.994887 (E_RNA) where: Base-Base interactions energy: -395.560 where: short stacking energy: -158.364 Base-Backbone interact. energy: -0.168 local terms energy: -140.266863 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -703.196472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.196472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.512162 (E_RNA) where: Base-Base interactions energy: -482.012 where: short stacking energy: -212.030 Base-Backbone interact. energy: -0.105 local terms energy: -221.394897 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -48.759 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -61.059 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -693.453100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.453100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.781682 (E_RNA) where: Base-Base interactions energy: -477.715 where: short stacking energy: -190.642 Base-Backbone interact. energy: -0.203 local terms energy: -215.863298 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -58.173 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -692.032242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.032242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.262255 (E_RNA) where: Base-Base interactions energy: -480.956 where: short stacking energy: -211.294 Base-Backbone interact. energy: -0.089 local terms energy: -211.217534 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -39.315 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -666.466058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.466058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.664127 (E_RNA) where: Base-Base interactions energy: -456.336 where: short stacking energy: -194.422 Base-Backbone interact. energy: -2.963 local terms energy: -207.365083 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -638.568025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.568025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.887078 (E_RNA) where: Base-Base interactions energy: -467.315 where: short stacking energy: -177.316 Base-Backbone interact. energy: -0.531 local terms energy: -171.041283 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -656.191680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.191680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.237405 (E_RNA) where: Base-Base interactions energy: -469.378 where: short stacking energy: -185.565 Base-Backbone interact. energy: 3.008 local terms energy: -190.868104 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -58.246 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -634.863683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.863683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.233243 (E_RNA) where: Base-Base interactions energy: -460.162 where: short stacking energy: -194.223 Base-Backbone interact. energy: -0.106 local terms energy: -174.964621 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -609.003464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.003464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.613891 (E_RNA) where: Base-Base interactions energy: -448.642 where: short stacking energy: -185.624 Base-Backbone interact. energy: -0.247 local terms energy: -160.723992 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -590.381889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.381889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.059947 (E_RNA) where: Base-Base interactions energy: -421.882 where: short stacking energy: -172.295 Base-Backbone interact. energy: 0.064 local terms energy: -169.242705 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -533.028120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.028120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.929374 (E_RNA) where: Base-Base interactions energy: -382.694 where: short stacking energy: -155.810 Base-Backbone interact. energy: 0.750 local terms energy: -151.985059 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -41.858 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -713.351487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.351487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.434587 (E_RNA) where: Base-Base interactions energy: -487.199 where: short stacking energy: -203.588 Base-Backbone interact. energy: -0.135 local terms energy: -226.100453 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -62.158 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -695.025420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.025420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.442149 (E_RNA) where: Base-Base interactions energy: -483.808 where: short stacking energy: -208.916 Base-Backbone interact. energy: -0.052 local terms energy: -211.581764 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -66.099 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -687.643471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.643471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.010458 (E_RNA) where: Base-Base interactions energy: -482.697 where: short stacking energy: -200.901 Base-Backbone interact. energy: -0.027 local terms energy: -205.286684 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -691.404222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.404222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.914712 (E_RNA) where: Base-Base interactions energy: -487.768 where: short stacking energy: -205.467 Base-Backbone interact. energy: -0.034 local terms energy: -204.112833 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -684.181295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.181295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.325527 (E_RNA) where: Base-Base interactions energy: -483.324 where: short stacking energy: -200.729 Base-Backbone interact. energy: -2.109 local terms energy: -198.892187 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -35.519 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -646.545650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.545650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.893760 (E_RNA) where: Base-Base interactions energy: -459.166 where: short stacking energy: -193.389 Base-Backbone interact. energy: 0.234 local terms energy: -187.961283 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -656.001683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.001683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.207476 (E_RNA) where: Base-Base interactions energy: -455.573 where: short stacking energy: -187.624 Base-Backbone interact. energy: -1.647 local terms energy: -198.987916 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -41.588 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -615.243379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.243379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.530102 (E_RNA) where: Base-Base interactions energy: -430.000 where: short stacking energy: -183.401 Base-Backbone interact. energy: -0.599 local terms energy: -184.930676 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -57.045 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -564.096184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.096184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.921935 (E_RNA) where: Base-Base interactions energy: -392.245 where: short stacking energy: -155.717 Base-Backbone interact. energy: 1.176 local terms energy: -173.852993 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -37.487 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -525.308452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.308452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.982069 (E_RNA) where: Base-Base interactions energy: -359.424 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.090 local terms energy: -166.467623 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -708.663491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.663491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.083858 (E_RNA) where: Base-Base interactions energy: -491.314 where: short stacking energy: -210.276 Base-Backbone interact. energy: -1.293 local terms energy: -216.477291 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -61.325 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -692.898379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.898379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.787487 (E_RNA) where: Base-Base interactions energy: -489.813 where: short stacking energy: -199.262 Base-Backbone interact. energy: -0.228 local terms energy: -203.746433 where: bonds (distance) C4'-P energy: -38.833 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -58.030 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -682.262287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.262287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.465761 (E_RNA) where: Base-Base interactions energy: -480.090 where: short stacking energy: -205.340 Base-Backbone interact. energy: -0.015 local terms energy: -202.361218 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -38.241 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -663.593559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.593559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.024750 (E_RNA) where: Base-Base interactions energy: -473.215 where: short stacking energy: -196.030 Base-Backbone interact. energy: -0.834 local terms energy: -189.975715 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -56.911 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -654.719468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.719468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.578433 (E_RNA) where: Base-Base interactions energy: -456.970 where: short stacking energy: -182.753 Base-Backbone interact. energy: -0.316 local terms energy: -198.292353 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -56.895 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -642.400461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.400461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.458562 (E_RNA) where: Base-Base interactions energy: -453.729 where: short stacking energy: -192.928 Base-Backbone interact. energy: -0.034 local terms energy: -190.696407 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -628.359729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.359729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.104438 (E_RNA) where: Base-Base interactions energy: -448.952 where: short stacking energy: -189.527 Base-Backbone interact. energy: -0.583 local terms energy: -179.569703 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -608.904645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.904645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.432657 (E_RNA) where: Base-Base interactions energy: -430.003 where: short stacking energy: -187.668 Base-Backbone interact. energy: -0.123 local terms energy: -179.306721 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -63.901 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -598.203580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.203580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.513584 (E_RNA) where: Base-Base interactions energy: -418.408 where: short stacking energy: -174.940 Base-Backbone interact. energy: 2.214 local terms energy: -182.319253 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -53.949 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -558.545332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.545332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.169747 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.483 local terms energy: -159.706732 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -719.562230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.562230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.613973 (E_RNA) where: Base-Base interactions energy: -502.096 where: short stacking energy: -210.985 Base-Backbone interact. energy: -0.082 local terms energy: -217.436550 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -703.878495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.878495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.524055 (E_RNA) where: Base-Base interactions energy: -486.928 where: short stacking energy: -205.731 Base-Backbone interact. energy: -0.805 local terms energy: -216.790768 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -65.762 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -675.973635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.973635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.090148 (E_RNA) where: Base-Base interactions energy: -481.440 where: short stacking energy: -198.280 Base-Backbone interact. energy: -0.001 local terms energy: -194.648579 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -60.768 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -664.612455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.612455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.826924 (E_RNA) where: Base-Base interactions energy: -456.900 where: short stacking energy: -198.890 Base-Backbone interact. energy: -1.225 local terms energy: -206.702308 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -63.858 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -662.489765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.489765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.837191 (E_RNA) where: Base-Base interactions energy: -463.825 where: short stacking energy: -204.819 Base-Backbone interact. energy: 0.296 local terms energy: -199.308704 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -630.852421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.852421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.648164 (E_RNA) where: Base-Base interactions energy: -453.976 where: short stacking energy: -175.237 Base-Backbone interact. energy: -0.291 local terms energy: -177.381137 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -37.022 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -623.043181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.043181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.034206 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -179.072 Base-Backbone interact. energy: -0.730 local terms energy: -182.112804 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -39.063 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -632.204100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.204100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.553320 (E_RNA) where: Base-Base interactions energy: -449.613 where: short stacking energy: -184.438 Base-Backbone interact. energy: 0.994 local terms energy: -184.934835 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -596.630901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.630901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929689 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -177.790 Base-Backbone interact. energy: -0.314 local terms energy: -170.198454 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -525.855018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.855018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.087017 (E_RNA) where: Base-Base interactions energy: -374.191 where: short stacking energy: -146.496 Base-Backbone interact. energy: -0.153 local terms energy: -151.743044 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -706.423547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.423547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.023925 (E_RNA) where: Base-Base interactions energy: -504.145 where: short stacking energy: -209.326 Base-Backbone interact. energy: -0.463 local terms energy: -202.415427 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -687.378616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.378616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.591456 (E_RNA) where: Base-Base interactions energy: -487.863 where: short stacking energy: -206.287 Base-Backbone interact. energy: -0.297 local terms energy: -200.432138 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -62.874 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -690.411163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.411163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.873176 (E_RNA) where: Base-Base interactions energy: -477.915 where: short stacking energy: -193.754 Base-Backbone interact. energy: 0.708 local terms energy: -213.665615 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -28.604 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -678.552958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.552958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.450533 (E_RNA) where: Base-Base interactions energy: -478.368 where: short stacking energy: -191.365 Base-Backbone interact. energy: -0.794 local terms energy: -201.288320 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -668.943946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.943946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.302097 (E_RNA) where: Base-Base interactions energy: -457.451 where: short stacking energy: -206.008 Base-Backbone interact. energy: -0.005 local terms energy: -211.846400 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -29.365 tors. eta vs tors. theta energy: -66.029 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -637.262071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.262071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.636843 (E_RNA) where: Base-Base interactions energy: -441.179 where: short stacking energy: -188.518 Base-Backbone interact. energy: -0.441 local terms energy: -196.016506 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -621.186998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.186998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.319009 (E_RNA) where: Base-Base interactions energy: -442.557 where: short stacking energy: -186.424 Base-Backbone interact. energy: -0.100 local terms energy: -178.661407 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -584.665906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260827 (E_RNA) where: Base-Base interactions energy: -411.225 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.114 local terms energy: -173.922585 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -37.484 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -600.987737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.987737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.342017 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.188 local terms energy: -162.087257 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -57.616 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -527.595615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.595615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168699 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.868 local terms energy: -151.248264 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -704.190950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.190950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.307136 (E_RNA) where: Base-Base interactions energy: -495.097 where: short stacking energy: -202.361 Base-Backbone interact. energy: -0.328 local terms energy: -208.882241 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -59.876 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -702.339915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.339915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.924890 (E_RNA) where: Base-Base interactions energy: -500.157 where: short stacking energy: -206.773 Base-Backbone interact. energy: -0.043 local terms energy: -203.724901 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -685.527604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.527604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.152040 (E_RNA) where: Base-Base interactions energy: -490.858 where: short stacking energy: -197.400 Base-Backbone interact. energy: -0.018 local terms energy: -195.275516 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -41.966 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -676.967249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.967249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.548645 (E_RNA) where: Base-Base interactions energy: -483.624 where: short stacking energy: -200.977 Base-Backbone interact. energy: -0.068 local terms energy: -193.857145 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -59.758 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -679.141580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.141580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.596710 (E_RNA) where: Base-Base interactions energy: -482.508 where: short stacking energy: -205.345 Base-Backbone interact. energy: 1.293 local terms energy: -198.381507 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -64.058 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -643.652745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.652745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.713571 (E_RNA) where: Base-Base interactions energy: -439.725 where: short stacking energy: -184.356 Base-Backbone interact. energy: -0.232 local terms energy: -204.756385 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -66.541 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -621.929413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.929413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.413198 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.239 local terms energy: -187.277674 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -54.536 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -619.247225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.247225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.537931 (E_RNA) where: Base-Base interactions energy: -440.742 where: short stacking energy: -180.280 Base-Backbone interact. energy: -0.417 local terms energy: -178.378064 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -583.604725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.604725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326048 (E_RNA) where: Base-Base interactions energy: -422.860 where: short stacking energy: -167.018 Base-Backbone interact. energy: -0.412 local terms energy: -161.053338 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -543.275822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.275822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.989943 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.460 local terms energy: -152.455680 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -696.501956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.501956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.774731 (E_RNA) where: Base-Base interactions energy: -496.030 where: short stacking energy: -203.112 Base-Backbone interact. energy: -0.271 local terms energy: -200.474156 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -58.245 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -694.440552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.440552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.663936 (E_RNA) where: Base-Base interactions energy: -493.515 where: short stacking energy: -206.313 Base-Backbone interact. energy: -0.718 local terms energy: -200.431227 where: bonds (distance) C4'-P energy: -31.714 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -681.035969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.035969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.300797 (E_RNA) where: Base-Base interactions energy: -476.315 where: short stacking energy: -211.657 Base-Backbone interact. energy: -0.007 local terms energy: -204.978566 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -668.339501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.339501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.982231 (E_RNA) where: Base-Base interactions energy: -467.088 where: short stacking energy: -187.300 Base-Backbone interact. energy: 0.497 local terms energy: -202.391923 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -42.868 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -656.778239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.778239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.763619 (E_RNA) where: Base-Base interactions energy: -472.505 where: short stacking energy: -201.132 Base-Backbone interact. energy: -0.057 local terms energy: -185.201576 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -62.839 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -662.833030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.833030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.104100 (E_RNA) where: Base-Base interactions energy: -472.638 where: short stacking energy: -189.744 Base-Backbone interact. energy: 0.486 local terms energy: -190.951979 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -61.713 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -624.601013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.601013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.847308 (E_RNA) where: Base-Base interactions energy: -448.331 where: short stacking energy: -182.938 Base-Backbone interact. energy: -0.249 local terms energy: -176.266466 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -606.827595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.827595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.203786 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -182.629 Base-Backbone interact. energy: -0.048 local terms energy: -174.754452 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -55.600 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -604.831364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.866603 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -178.645 Base-Backbone interact. energy: -0.269 local terms energy: -172.987910 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -56.993 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -566.555938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.555938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.773881 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.022 local terms energy: -149.807760 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -709.402999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.402999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.781086 (E_RNA) where: Base-Base interactions energy: -502.591 where: short stacking energy: -205.585 Base-Backbone interact. energy: -0.256 local terms energy: -206.933855 where: bonds (distance) C4'-P energy: -37.612 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -58.600 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -709.879927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.879927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.121592 (E_RNA) where: Base-Base interactions energy: -492.716 where: short stacking energy: -202.929 Base-Backbone interact. energy: -0.057 local terms energy: -217.348837 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -677.387254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.387254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.111276 (E_RNA) where: Base-Base interactions energy: -482.287 where: short stacking energy: -192.242 Base-Backbone interact. energy: -0.143 local terms energy: -195.680985 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -656.070113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.070113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.182619 (E_RNA) where: Base-Base interactions energy: -467.712 where: short stacking energy: -194.648 Base-Backbone interact. energy: 0.409 local terms energy: -188.879621 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -55.937 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -651.448689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.448689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.596523 (E_RNA) where: Base-Base interactions energy: -473.560 where: short stacking energy: -190.324 Base-Backbone interact. energy: 0.591 local terms energy: -179.627554 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -637.565434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.565434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.886928 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -193.686 Base-Backbone interact. energy: -0.008 local terms energy: -199.238108 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -57.917 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -615.770519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.770519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229160 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -176.512 Base-Backbone interact. energy: -0.068 local terms energy: -171.288043 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -602.060866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.060866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.432847 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.247 local terms energy: -191.736265 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -566.557296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.557296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541778 (E_RNA) where: Base-Base interactions energy: -406.193 where: short stacking energy: -172.922 Base-Backbone interact. energy: 0.236 local terms energy: -161.584850 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -577.672930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079115 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.135 local terms energy: -161.383069 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -717.161218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.161218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.327092 (E_RNA) where: Base-Base interactions energy: -496.735 where: short stacking energy: -206.227 Base-Backbone interact. energy: -0.311 local terms energy: -220.280889 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -67.329 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -695.882095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.882095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.122235 (E_RNA) where: Base-Base interactions energy: -479.336 where: short stacking energy: -199.380 Base-Backbone interact. energy: -0.865 local terms energy: -215.921416 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -42.326 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -686.830983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.830983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.144687 (E_RNA) where: Base-Base interactions energy: -488.513 where: short stacking energy: -201.143 Base-Backbone interact. energy: 0.486 local terms energy: -199.117429 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -679.224015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.224015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.798062 (E_RNA) where: Base-Base interactions energy: -483.628 where: short stacking energy: -204.032 Base-Backbone interact. energy: -0.006 local terms energy: -196.164758 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -40.333 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -61.574 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -640.928655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.928655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.254576 (E_RNA) where: Base-Base interactions energy: -448.915 where: short stacking energy: -187.956 Base-Backbone interact. energy: -0.085 local terms energy: -192.254430 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -647.468016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.468016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.793675 (E_RNA) where: Base-Base interactions energy: -449.221 where: short stacking energy: -178.426 Base-Backbone interact. energy: -0.035 local terms energy: -198.537082 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -59.473 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -630.305735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.305735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.189821 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -180.179 Base-Backbone interact. energy: -0.523 local terms energy: -193.846788 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -563.453131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.453131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.081389 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -161.521 Base-Backbone interact. energy: 0.473 local terms energy: -153.367847 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -594.989138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.989138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.443498 (E_RNA) where: Base-Base interactions energy: -407.653 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.721 local terms energy: -188.070084 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -57.804 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -558.214000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.854314 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.133 local terms energy: -164.910299 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -702.035430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.035430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.215559 (E_RNA) where: Base-Base interactions energy: -493.939 where: short stacking energy: -205.995 Base-Backbone interact. energy: -0.394 local terms energy: -207.882637 where: bonds (distance) C4'-P energy: -36.161 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -29.226 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -692.679642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.679642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.169020 (E_RNA) where: Base-Base interactions energy: -489.733 where: short stacking energy: -198.711 Base-Backbone interact. energy: -0.090 local terms energy: -203.345601 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -58.168 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -681.936232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.936232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.066835 (E_RNA) where: Base-Base interactions energy: -471.185 where: short stacking energy: -199.063 Base-Backbone interact. energy: -0.399 local terms energy: -210.482876 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -670.804731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.804731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.541007 (E_RNA) where: Base-Base interactions energy: -469.770 where: short stacking energy: -185.224 Base-Backbone interact. energy: -1.215 local terms energy: -200.556028 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -641.174932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.174932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.238154 (E_RNA) where: Base-Base interactions energy: -446.523 where: short stacking energy: -191.315 Base-Backbone interact. energy: -0.467 local terms energy: -194.247815 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -636.035983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.035983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.222982 (E_RNA) where: Base-Base interactions energy: -461.729 where: short stacking energy: -194.958 Base-Backbone interact. energy: -0.006 local terms energy: -174.487884 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -62.342 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -614.994191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.994191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.201697 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.116 local terms energy: -182.707801 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -59.356 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -564.646666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.646666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.770517 (E_RNA) where: Base-Base interactions energy: -405.549 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.688 local terms energy: -158.533673 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -593.073300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.073300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368520 (E_RNA) where: Base-Base interactions energy: -420.986 where: short stacking energy: -163.712 Base-Backbone interact. energy: 0.745 local terms energy: -173.127290 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -55.899 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -549.483239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.483239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.742974 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.307 local terms energy: -130.942760 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -41.220 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -706.787530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.787530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.142964 (E_RNA) where: Base-Base interactions energy: -485.735 where: short stacking energy: -209.229 Base-Backbone interact. energy: -0.149 local terms energy: -221.259802 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -30.058 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -687.329558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.329558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.925324 (E_RNA) where: Base-Base interactions energy: -484.371 where: short stacking energy: -205.856 Base-Backbone interact. energy: -0.017 local terms energy: -203.537789 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -675.905181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.905181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.023812 (E_RNA) where: Base-Base interactions energy: -471.014 where: short stacking energy: -200.020 Base-Backbone interact. energy: -0.084 local terms energy: -204.926343 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -63.190 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -658.002240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.002240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.679385 (E_RNA) where: Base-Base interactions energy: -471.040 where: short stacking energy: -195.314 Base-Backbone interact. energy: 0.783 local terms energy: -188.421949 where: bonds (distance) C4'-P energy: -33.772 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -62.627 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -646.042495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.042495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.488596 (E_RNA) where: Base-Base interactions energy: -459.321 where: short stacking energy: -189.639 Base-Backbone interact. energy: -0.599 local terms energy: -186.568224 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -62.016 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -625.943561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.943561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.028164 (E_RNA) where: Base-Base interactions energy: -444.281 where: short stacking energy: -173.658 Base-Backbone interact. energy: -0.155 local terms energy: -181.592109 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -34.206 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -621.211669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.211669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.932741 (E_RNA) where: Base-Base interactions energy: -444.739 where: short stacking energy: -179.962 Base-Backbone interact. energy: -0.184 local terms energy: -177.010128 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -53.691 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -559.805172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.805172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.951675 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -151.802 Base-Backbone interact. energy: -1.109 local terms energy: -158.161760 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -580.662135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.662135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.377200 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.289 local terms energy: -168.710626 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -546.356982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.356982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.346063 (E_RNA) where: Base-Base interactions energy: -391.424 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.387 local terms energy: -155.535029 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -41.668 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -694.264312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.264312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.361361 (E_RNA) where: Base-Base interactions energy: -476.087 where: short stacking energy: -201.568 Base-Backbone interact. energy: -0.006 local terms energy: -218.268398 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -688.987208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.987208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.381206 (E_RNA) where: Base-Base interactions energy: -481.368 where: short stacking energy: -201.234 Base-Backbone interact. energy: 0.152 local terms energy: -208.165404 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -62.449 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -681.667754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.667754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.175493 (E_RNA) where: Base-Base interactions energy: -484.107 where: short stacking energy: -200.757 Base-Backbone interact. energy: -0.027 local terms energy: -198.040790 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -671.974421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.974421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.160833 (E_RNA) where: Base-Base interactions energy: -470.376 where: short stacking energy: -187.582 Base-Backbone interact. energy: -0.402 local terms energy: -201.382918 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -41.748 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -58.743 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -670.356583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.356583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.175768 (E_RNA) where: Base-Base interactions energy: -474.804 where: short stacking energy: -203.614 Base-Backbone interact. energy: -0.026 local terms energy: -196.345573 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -65.031 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -626.058974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.058974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.523521 (E_RNA) where: Base-Base interactions energy: -445.364 where: short stacking energy: -177.418 Base-Backbone interact. energy: -0.193 local terms energy: -180.966996 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -29.138 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -616.957750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.957750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.487807 (E_RNA) where: Base-Base interactions energy: -436.131 where: short stacking energy: -175.389 Base-Backbone interact. energy: -0.024 local terms energy: -181.332807 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -61.455 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -576.867838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343837 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.700 local terms energy: -161.492221 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -536.229095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.229095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.785646 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -156.838 Base-Backbone interact. energy: 1.184 local terms energy: -139.059447 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -543.366621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.366621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.049176 (E_RNA) where: Base-Base interactions energy: -380.613 where: short stacking energy: -145.838 Base-Backbone interact. energy: 0.524 local terms energy: -163.959836 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -719.784345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.784345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.103888 (E_RNA) where: Base-Base interactions energy: -515.479 where: short stacking energy: -215.771 Base-Backbone interact. energy: -0.033 local terms energy: -204.591734 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -62.762 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -692.495170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.495170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.529907 (E_RNA) where: Base-Base interactions energy: -489.122 where: short stacking energy: -200.823 Base-Backbone interact. energy: -0.015 local terms energy: -203.393199 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -37.169 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -692.799938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.799938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.415193 (E_RNA) where: Base-Base interactions energy: -504.412 where: short stacking energy: -200.795 Base-Backbone interact. energy: -0.159 local terms energy: -188.844266 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -64.126 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -694.778482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.778482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.526192 (E_RNA) where: Base-Base interactions energy: -483.479 where: short stacking energy: -200.985 Base-Backbone interact. energy: -0.129 local terms energy: -211.917751 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -47.585 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -659.300837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.300837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.123675 (E_RNA) where: Base-Base interactions energy: -456.606 where: short stacking energy: -186.721 Base-Backbone interact. energy: -0.051 local terms energy: -203.467069 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -38.996 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -29.878 tors. eta vs tors. theta energy: -60.100 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -630.583038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.583038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.797698 (E_RNA) where: Base-Base interactions energy: -446.224 where: short stacking energy: -183.331 Base-Backbone interact. energy: -0.248 local terms energy: -184.325038 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -58.295 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -636.197890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.197890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.824005 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -182.722 Base-Backbone interact. energy: -0.069 local terms energy: -199.875213 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -60.829 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -568.730129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.730129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.993112 (E_RNA) where: Base-Base interactions energy: -394.220 where: short stacking energy: -159.538 Base-Backbone interact. energy: -1.865 local terms energy: -172.907915 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -552.193130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.193130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.445010 (E_RNA) where: Base-Base interactions energy: -397.265 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.348 local terms energy: -154.831604 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -40.085 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -575.233727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.436079 (E_RNA) where: Base-Base interactions energy: -399.282 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.594 local terms energy: -175.560182 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -702.216044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.216044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.366394 (E_RNA) where: Base-Base interactions energy: -502.557 where: short stacking energy: -208.890 Base-Backbone interact. energy: 0.650 local terms energy: -200.459493 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -707.759546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.759546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.570283 (E_RNA) where: Base-Base interactions energy: -499.835 where: short stacking energy: -204.246 Base-Backbone interact. energy: -0.634 local terms energy: -209.101093 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -66.432 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -683.592924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.592924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.150462 (E_RNA) where: Base-Base interactions energy: -473.600 where: short stacking energy: -189.380 Base-Backbone interact. energy: -0.129 local terms energy: -210.421758 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -685.387471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.387471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.658506 (E_RNA) where: Base-Base interactions energy: -480.895 where: short stacking energy: -200.202 Base-Backbone interact. energy: -0.325 local terms energy: -204.438199 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -63.146 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -655.291779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.291779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.796872 (E_RNA) where: Base-Base interactions energy: -459.385 where: short stacking energy: -190.223 Base-Backbone interact. energy: -0.095 local terms energy: -196.316866 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -57.977 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -640.420144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.420144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.806126 (E_RNA) where: Base-Base interactions energy: -442.238 where: short stacking energy: -193.033 Base-Backbone interact. energy: -0.062 local terms energy: -198.505543 where: bonds (distance) C4'-P energy: -37.695 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -58.052 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -627.014013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.014013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.474228 (E_RNA) where: Base-Base interactions energy: -447.420 where: short stacking energy: -187.091 Base-Backbone interact. energy: -2.157 local terms energy: -177.897388 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -576.151398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.151398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516025 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -174.441 Base-Backbone interact. energy: -0.061 local terms energy: -160.486253 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -565.059447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.059447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.389301 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.221 local terms energy: -166.003746 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -549.789338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.789338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483797 (E_RNA) where: Base-Base interactions energy: -400.429 where: short stacking energy: -150.010 Base-Backbone interact. energy: 0.254 local terms energy: -150.308905 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -689.289682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.289682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.723476 (E_RNA) where: Base-Base interactions energy: -487.121 where: short stacking energy: -200.497 Base-Backbone interact. energy: -0.007 local terms energy: -202.594739 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -45.020 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -58.313 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -699.712418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.712418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.045731 (E_RNA) where: Base-Base interactions energy: -491.823 where: short stacking energy: -203.145 Base-Backbone interact. energy: 0.253 local terms energy: -208.475290 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -65.021 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -684.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.711779 (E_RNA) where: Base-Base interactions energy: -477.956 where: short stacking energy: -207.307 Base-Backbone interact. energy: -0.005 local terms energy: -206.750605 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -670.923483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.923483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.150097 (E_RNA) where: Base-Base interactions energy: -470.358 where: short stacking energy: -179.424 Base-Backbone interact. energy: -0.074 local terms energy: -200.717757 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -46.250 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -57.982 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -632.246890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.246890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.521616 (E_RNA) where: Base-Base interactions energy: -466.295 where: short stacking energy: -184.804 Base-Backbone interact. energy: -0.082 local terms energy: -166.145214 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -58.777 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -634.976209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.976209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.382552 (E_RNA) where: Base-Base interactions energy: -460.014 where: short stacking energy: -183.987 Base-Backbone interact. energy: -1.450 local terms energy: -173.918937 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -54.534 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -620.556679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.556679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.064362 (E_RNA) where: Base-Base interactions energy: -448.740 where: short stacking energy: -182.596 Base-Backbone interact. energy: -0.910 local terms energy: -171.414360 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -580.779560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.779560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.970744 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.221 local terms energy: -184.230644 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -574.004374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.004374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.953530 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -166.674 Base-Backbone interact. energy: 1.371 local terms energy: -165.617313 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -548.732976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.732976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.660746 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.835 local terms energy: -151.869367 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -703.028141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.028141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.404098 (E_RNA) where: Base-Base interactions energy: -497.776 where: short stacking energy: -204.747 Base-Backbone interact. energy: -0.179 local terms energy: -205.449339 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -684.410404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.410404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.400952 (E_RNA) where: Base-Base interactions energy: -486.853 where: short stacking energy: -200.285 Base-Backbone interact. energy: -0.031 local terms energy: -198.516442 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -683.150757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.150757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.661534 (E_RNA) where: Base-Base interactions energy: -486.214 where: short stacking energy: -204.827 Base-Backbone interact. energy: -0.010 local terms energy: -197.437805 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -659.777596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.777596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.318952 (E_RNA) where: Base-Base interactions energy: -464.890 where: short stacking energy: -190.824 Base-Backbone interact. energy: -0.132 local terms energy: -195.296823 where: bonds (distance) C4'-P energy: -34.810 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -59.736 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -642.946333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.946333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.432858 (E_RNA) where: Base-Base interactions energy: -453.281 where: short stacking energy: -184.300 Base-Backbone interact. energy: -0.083 local terms energy: -190.069049 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -637.539568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.539568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.176063 (E_RNA) where: Base-Base interactions energy: -456.787 where: short stacking energy: -197.051 Base-Backbone interact. energy: -0.340 local terms energy: -181.048835 where: bonds (distance) C4'-P energy: -31.288 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -640.365743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.365743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.461407 (E_RNA) where: Base-Base interactions energy: -453.616 where: short stacking energy: -184.503 Base-Backbone interact. energy: -0.062 local terms energy: -186.782968 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -54.890 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -566.737568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.737568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.931163 (E_RNA) where: Base-Base interactions energy: -403.388 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.588 local terms energy: -162.955109 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -552.993526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.993526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.758989 (E_RNA) where: Base-Base interactions energy: -385.220 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.373 local terms energy: -168.166235 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -535.939651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.939651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.761161 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -148.534 Base-Backbone interact. energy: 2.311 local terms energy: -159.719443 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -34.419 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -702.988674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.988674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.200461 (E_RNA) where: Base-Base interactions energy: -498.357 where: short stacking energy: -207.152 Base-Backbone interact. energy: -0.014 local terms energy: -204.829651 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -38.068 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -692.402325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.402325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.491671 (E_RNA) where: Base-Base interactions energy: -483.849 where: short stacking energy: -195.259 Base-Backbone interact. energy: -0.697 local terms energy: -207.945819 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -666.305861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.305861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.631493 (E_RNA) where: Base-Base interactions energy: -464.398 where: short stacking energy: -186.272 Base-Backbone interact. energy: 0.125 local terms energy: -202.358417 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -661.871042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.871042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.497033 (E_RNA) where: Base-Base interactions energy: -465.313 where: short stacking energy: -195.409 Base-Backbone interact. energy: -0.002 local terms energy: -197.181787 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -65.447 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -639.825462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.825462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.166862 (E_RNA) where: Base-Base interactions energy: -463.481 where: short stacking energy: -195.817 Base-Backbone interact. energy: -0.247 local terms energy: -176.439184 where: bonds (distance) C4'-P energy: -34.170 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -652.273789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.273789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.606167 (E_RNA) where: Base-Base interactions energy: -461.369 where: short stacking energy: -189.997 Base-Backbone interact. energy: -0.125 local terms energy: -191.112518 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -38.431 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -629.496255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.496255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.636863 (E_RNA) where: Base-Base interactions energy: -447.901 where: short stacking energy: -190.733 Base-Backbone interact. energy: -0.232 local terms energy: -181.503551 where: bonds (distance) C4'-P energy: -39.047 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -54.201 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -569.237395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.237395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494775 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -157.468 Base-Backbone interact. energy: -1.685 local terms energy: -166.532200 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -561.762857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.762857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912424 (E_RNA) where: Base-Base interactions energy: -403.827 where: short stacking energy: -165.206 Base-Backbone interact. energy: -0.717 local terms energy: -157.368446 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -536.592228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899845 (E_RNA) where: Base-Base interactions energy: -369.559 where: short stacking energy: -146.760 Base-Backbone interact. energy: 0.809 local terms energy: -168.150442 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -710.315269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.315269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.554789 (E_RNA) where: Base-Base interactions energy: -496.568 where: short stacking energy: -204.685 Base-Backbone interact. energy: -0.106 local terms energy: -213.880782 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -68.626 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -700.831292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.831292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.980706 (E_RNA) where: Base-Base interactions energy: -488.522 where: short stacking energy: -213.554 Base-Backbone interact. energy: -0.040 local terms energy: -212.419407 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -689.924724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.924724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.555692 (E_RNA) where: Base-Base interactions energy: -477.535 where: short stacking energy: -194.107 Base-Backbone interact. energy: -0.005 local terms energy: -213.015711 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -42.768 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -681.303518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.303518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.878121 (E_RNA) where: Base-Base interactions energy: -478.030 where: short stacking energy: -192.708 Base-Backbone interact. energy: -0.048 local terms energy: -203.800002 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -63.084 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -637.893596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.893596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.479119 (E_RNA) where: Base-Base interactions energy: -460.997 where: short stacking energy: -175.321 Base-Backbone interact. energy: -0.313 local terms energy: -177.168897 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -656.414252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.414252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.744088 (E_RNA) where: Base-Base interactions energy: -468.343 where: short stacking energy: -198.542 Base-Backbone interact. energy: -0.319 local terms energy: -188.081769 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -56.227 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -647.883530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.883530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.073396 (E_RNA) where: Base-Base interactions energy: -453.439 where: short stacking energy: -192.268 Base-Backbone interact. energy: -0.058 local terms energy: -194.576922 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -570.055581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.055581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.656701 (E_RNA) where: Base-Base interactions energy: -410.582 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.110 local terms energy: -159.965163 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -602.410207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.414098 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -173.477 Base-Backbone interact. energy: -0.526 local terms energy: -168.042301 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -552.956747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.956747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.960775 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.167 local terms energy: -166.117735 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -31.177 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -704.445214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.445214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.811023 (E_RNA) where: Base-Base interactions energy: -496.446 where: short stacking energy: -209.184 Base-Backbone interact. energy: -0.127 local terms energy: -208.237347 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -67.061 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -701.404366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.404366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.721056 (E_RNA) where: Base-Base interactions energy: -488.875 where: short stacking energy: -205.559 Base-Backbone interact. energy: -0.632 local terms energy: -212.214308 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -694.576130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.576130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.336872 (E_RNA) where: Base-Base interactions energy: -492.105 where: short stacking energy: -202.303 Base-Backbone interact. energy: -0.019 local terms energy: -203.213141 where: bonds (distance) C4'-P energy: -35.432 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -644.584477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.584477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.050650 (E_RNA) where: Base-Base interactions energy: -464.746 where: short stacking energy: -188.926 Base-Backbone interact. energy: 1.132 local terms energy: -181.436354 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -664.733391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.733391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.112828 (E_RNA) where: Base-Base interactions energy: -463.386 where: short stacking energy: -196.192 Base-Backbone interact. energy: -0.151 local terms energy: -201.575185 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -63.662 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -631.489204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.489204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.626699 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.713 local terms energy: -195.278747 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -53.201 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -635.959572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.959572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.271612 (E_RNA) where: Base-Base interactions energy: -448.911 where: short stacking energy: -182.280 Base-Backbone interact. energy: 0.470 local terms energy: -187.831211 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -596.564192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.564192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.933206 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.315 local terms energy: -178.726206 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -557.194513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.194513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.441951 (E_RNA) where: Base-Base interactions energy: -408.813 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.098 local terms energy: -148.530959 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -537.303465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.303465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.891972 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -145.521 Base-Backbone interact. energy: 0.248 local terms energy: -139.041869 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -700.727580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.727580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.025064 (E_RNA) where: Base-Base interactions energy: -492.465 where: short stacking energy: -211.518 Base-Backbone interact. energy: -0.006 local terms energy: -208.554383 where: bonds (distance) C4'-P energy: -37.308 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -698.077734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.077734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.527971 (E_RNA) where: Base-Base interactions energy: -494.763 where: short stacking energy: -196.003 Base-Backbone interact. energy: -0.137 local terms energy: -203.628639 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -65.629 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -669.297671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.297671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.634550 (E_RNA) where: Base-Base interactions energy: -463.177 where: short stacking energy: -195.562 Base-Backbone interact. energy: -0.491 local terms energy: -205.966947 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -65.432 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -644.800291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.800291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.234043 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -193.244 Base-Backbone interact. energy: -0.007 local terms energy: -199.893058 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -34.039 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -55.268 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -657.306982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.306982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.976811 (E_RNA) where: Base-Base interactions energy: -460.051 where: short stacking energy: -185.872 Base-Backbone interact. energy: -0.007 local terms energy: -197.918252 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -655.901402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.901402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.073843 (E_RNA) where: Base-Base interactions energy: -455.532 where: short stacking energy: -201.087 Base-Backbone interact. energy: -0.065 local terms energy: -200.477137 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -64.504 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -641.478158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.478158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.930600 (E_RNA) where: Base-Base interactions energy: -445.973 where: short stacking energy: -178.084 Base-Backbone interact. energy: -0.204 local terms energy: -195.754359 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -36.441 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -56.789 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -588.992481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.992481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.537879 (E_RNA) where: Base-Base interactions energy: -425.882 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.547 local terms energy: -163.109017 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -558.996198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.996198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.532374 (E_RNA) where: Base-Base interactions energy: -397.115 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.425 local terms energy: -161.993146 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -537.399758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.847849 (E_RNA) where: Base-Base interactions energy: -387.279 where: short stacking energy: -152.600 Base-Backbone interact. energy: 2.181 local terms energy: -152.749189 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -710.833542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.833542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.141591 (E_RNA) where: Base-Base interactions energy: -498.878 where: short stacking energy: -212.465 Base-Backbone interact. energy: -0.912 local terms energy: -211.351657 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -45.572 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -63.991 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -715.626871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.626871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.784003 (E_RNA) where: Base-Base interactions energy: -492.817 where: short stacking energy: -216.114 Base-Backbone interact. energy: -0.014 local terms energy: -222.952947 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -685.164699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.164699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.515380 (E_RNA) where: Base-Base interactions energy: -487.623 where: short stacking energy: -206.431 Base-Backbone interact. energy: -0.006 local terms energy: -197.886927 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -42.867 flat angles P-C4'-P energy: -35.000 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -638.865379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.865379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.151914 (E_RNA) where: Base-Base interactions energy: -456.856 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.045 local terms energy: -182.251419 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -676.619842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.619842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.815431 (E_RNA) where: Base-Base interactions energy: -471.908 where: short stacking energy: -196.724 Base-Backbone interact. energy: -0.042 local terms energy: -204.865573 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -640.527652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.527652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.773664 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -182.929 Base-Backbone interact. energy: -0.135 local terms energy: -196.106530 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -33.271 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -627.888765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.888765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.625170 (E_RNA) where: Base-Base interactions energy: -442.973 where: short stacking energy: -187.041 Base-Backbone interact. energy: -0.069 local terms energy: -185.583656 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -55.877 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -578.818335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.818335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.381972 (E_RNA) where: Base-Base interactions energy: -411.452 where: short stacking energy: -157.507 Base-Backbone interact. energy: -1.266 local terms energy: -166.664449 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -597.523901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.523901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.944342 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -170.014 Base-Backbone interact. energy: -0.178 local terms energy: -174.438714 where: bonds (distance) C4'-P energy: -33.122 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -52.249 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -526.746761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.746761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.662335 (E_RNA) where: Base-Base interactions energy: -370.111 where: short stacking energy: -147.042 Base-Backbone interact. energy: -0.034 local terms energy: -157.517509 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -714.726103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.726103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.845985 (E_RNA) where: Base-Base interactions energy: -500.738 where: short stacking energy: -213.731 Base-Backbone interact. energy: 0.023 local terms energy: -214.130614 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -36.563 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -699.483714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.483714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.563834 (E_RNA) where: Base-Base interactions energy: -483.787 where: short stacking energy: -212.856 Base-Backbone interact. energy: -0.361 local terms energy: -215.415676 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -36.595 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -65.320 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -689.573540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.573540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.765923 (E_RNA) where: Base-Base interactions energy: -479.480 where: short stacking energy: -212.351 Base-Backbone interact. energy: -0.028 local terms energy: -210.258893 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -68.019 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -653.027323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.027323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.351804 (E_RNA) where: Base-Base interactions energy: -453.455 where: short stacking energy: -192.958 Base-Backbone interact. energy: -0.011 local terms energy: -199.885103 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -61.021 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -671.166224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.166224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.326826 (E_RNA) where: Base-Base interactions energy: -474.137 where: short stacking energy: -182.466 Base-Backbone interact. energy: -0.467 local terms energy: -196.722361 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -58.952 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -643.080600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.080600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.735336 (E_RNA) where: Base-Base interactions energy: -464.263 where: short stacking energy: -202.090 Base-Backbone interact. energy: -0.018 local terms energy: -179.454041 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -613.028589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.028589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.807960 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -177.556 Base-Backbone interact. energy: -0.141 local terms energy: -172.025775 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -53.311 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -598.188519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.188519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.487902 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -173.141 Base-Backbone interact. energy: -0.027 local terms energy: -162.822088 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -553.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.943247 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -151.980 Base-Backbone interact. energy: -0.395 local terms energy: -159.224782 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -599.763242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.763242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.139345 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.129 local terms energy: -181.302549 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -52.882 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -710.361721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.361721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.905510 (E_RNA) where: Base-Base interactions energy: -501.494 where: short stacking energy: -196.353 Base-Backbone interact. energy: -0.013 local terms energy: -209.397745 where: bonds (distance) C4'-P energy: -35.951 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -61.372 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -703.280479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.280479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.050744 (E_RNA) where: Base-Base interactions energy: -486.030 where: short stacking energy: -213.061 Base-Backbone interact. energy: 0.715 local terms energy: -218.735515 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -67.613 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -686.096380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.096380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.189623 (E_RNA) where: Base-Base interactions energy: -477.529 where: short stacking energy: -197.446 Base-Backbone interact. energy: -0.129 local terms energy: -208.531891 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -675.514539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.514539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.889251 (E_RNA) where: Base-Base interactions energy: -477.917 where: short stacking energy: -204.233 Base-Backbone interact. energy: 0.410 local terms energy: -198.381759 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -63.881 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -654.395781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.395781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.769277 (E_RNA) where: Base-Base interactions energy: -464.354 where: short stacking energy: -187.355 Base-Backbone interact. energy: -0.195 local terms energy: -190.220503 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -60.960 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -649.892958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.892958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.146725 (E_RNA) where: Base-Base interactions energy: -448.535 where: short stacking energy: -195.496 Base-Backbone interact. energy: -0.232 local terms energy: -201.380270 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -619.663579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.663579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.851323 (E_RNA) where: Base-Base interactions energy: -445.027 where: short stacking energy: -176.839 Base-Backbone interact. energy: -0.069 local terms energy: -175.755905 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -613.732886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.732886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.919377 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -178.563 Base-Backbone interact. energy: -0.108 local terms energy: -176.103646 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -34.147 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -52.863 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -565.874781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.874781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.274121 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.068 local terms energy: -163.953761 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -581.318521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.444777 (E_RNA) where: Base-Base interactions energy: -419.035 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.336 local terms energy: -162.073543 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -53.872 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 25066202 moves confirmed later: 26911326 all moves confirmed: 51977528 percent of confirmed moves: 6.497191 current total energy: -663.237194 recalc. total energy: -663.237194 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 25426899 moves confirmed later: 27411792 all moves confirmed: 52838691 percent of confirmed moves: 6.604836 current total energy: -663.956142 recalc. total energy: -663.956142 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 26161982 moves confirmed later: 28371736 all moves confirmed: 54533718 percent of confirmed moves: 6.816715 current total energy: -636.254657 recalc. total energy: -636.254657 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27050711 moves confirmed later: 29584252 all moves confirmed: 56634963 percent of confirmed moves: 7.079370 current total energy: -627.338384 recalc. total energy: -627.338384 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27649424 moves confirmed later: 30279420 all moves confirmed: 57928844 percent of confirmed moves: 7.241105 current total energy: -626.759974 recalc. total energy: -626.759974 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 26469957 moves confirmed later: 28833480 all moves confirmed: 55303437 percent of confirmed moves: 6.912930 current total energy: -562.018580 recalc. total energy: -562.018580 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25616289 moves confirmed later: 27688510 all moves confirmed: 53304799 percent of confirmed moves: 6.663100 current total energy: -578.886584 recalc. total energy: -578.886584 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 24280117 moves confirmed later: 25832439 all moves confirmed: 50112556 percent of confirmed moves: 6.264069 current total energy: -554.428844 recalc. total energy: -554.428844 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 27117280 moves confirmed later: 29682443 all moves confirmed: 56799723 percent of confirmed moves: 7.099965 current total energy: -479.507545 recalc. total energy: -479.507545 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 25638138 moves confirmed later: 27698183 all moves confirmed: 53336321 percent of confirmed moves: 6.667040 current total energy: -541.110056 recalc. total energy: -541.110056 out arg RESULTS//1/JA1_2-b21bd1c7_01 Time of doing 8000000 iterations: 9504.775 seconds